NP-MRD: Showing NP-Card for acteoside (NP0030572)

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Record Information

Version

1.0

Created at

2021-06-19 21:53:44 UTC

Updated at

2021-08-20 00:00:19 UTC

NP-MRD ID

NP0030572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acteoside

Provided By

JEOL Database JEOL Logo

Description

Acteoside is also known as kusaginin or verbascoside. Acteoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. acteoside is found in Abeliophyllum distichum, Acanthus ilicifolius, Acanthus montanus, Aeginetia indica, Ajuga nipponensis, Aloysia citrodora, Antirrhinum majus, Avicennia germinans, Avicennia marina, Ballota nigra, Bartsia alpina, Betonica macrantha, Betonica officinalis, Brandisia hancei, Buddleja davidii, Buddleja parviflora, Buddleja salviifolia, Buddleja scordioides, Buddleja yunnanensis, Byblis liniflora, Calceolaria plectranthifolia, Callicarpa dichotoma, Callicarpa japonica, Callicarpa nudiflora, Campsis grandiflora, Carex distachya, Caryopteris incana, Cassinopsis madagascariensis, Cassytha filiformis, Castilleja affinis, Castilleja exserta, Castilleja indivisa, Castilleja integra, Cistanche tubulosa, Clerodendrum bungei, Clerodendrum infortunatum, Clerodendrum trichotomum, Cordylanthus kingii, Digitalis purpurea, Duranta erecta, Echinacea pallida, Echinacea purpurea, Eremophila clarkei, Eremophila forrestii, Eremophila gilesii, Fontanesia phillyreoides, Forsythia europaea, Forsythia giraldiana, Forsythia koreana, Forsythia suspensa, Forsythia viridissima, Fraxinus angustifolia, Fraxinus excelsior, Fraxinus formosana, Fraxinus malacophylla, Fraxinus ornus, Fraxinus uhdei, Globularia alypum, Globularia bisnagarica, Globularia dumulosa, Globularia orientalis, Gratiola officinalis, Halleria lucida, Harpagophytum zeyheri, Incarvillea arguta, Isodon sculponeatus, Jacaranda mimosifolia, Jasminum elongatum, Jasminum fluminense, Jasminum polyanthum, Lagotis stolonifera, Phlomoides rotata, Lamium album, Lamium purpureum, Lancea tibetica, Lantana camara, Lantana fucata, Lantana strigocamara, Lantana trifolia, Leonotis nepetifolia, Leonurus glaucescens, Ligustrum expansum, Lupinus mutabilis, Lycopus lucidus, Magnolia salicifolia, Marrubium alysson, Marrubium velutinum, Millingtonia hortensis, Mitraria coccinea, Monochasma savatieri, Orobanche crenata, Orobanche hederae, Orobanche rapum-genistae, Osmanthus fortunei, Osmanthus fragrans, Panzerina lanata, Pedicularis artselaeri, Pedicularis densispica, Pedicularis lasiophrys, Pedicularis longiflora, Pedicularis rex, Pedicularis spicata, Pedicularis striata, Pedicularis torta, Pedicularis verticillata, Penstemon ambiguus, Penstemon crandallii, Penstemon cyathophorus, Penstemon gentianoides, Penstemon hirsutus, Penstemon linarioides, Penstemon roseus, Penstemon rydbergii, Penstemon secundiflorus, Penstemon serrulatus, Phillyrea latifolia, Phlomis armeniaca, Phlomis aurea, Phlomis grandiflora, Phlomis herba-venti, Phlomis samia, Phlomoides hamosa, Phlomoides tuberosa, Phtheirospermum japonicum, Phyla dulcis, Picconia excelsa, Pinguicula moranensis, Plantago crassifolia, Plantago depressa, Plantago reniformis, Plantago serraria, Premna microphylla, Premna odorata, Recordia reitzii, Retzia capensis, Rogeria adenophylla, Ruellia patula, Scrophularia cryptophila, Scrophularia nodosa, Scrophularia scopolii, Scrophularia scorodonia, Scutellaria albida, Scutellaria baicalensis, Scutellaria orientalis, Scutellaria repens, Sesamum alatum, Sideritis perfoliata, Sideritis trojana, Stachys byzantina, Stachys lavandulifolia, Stachys rigida, Stachys schtschegleevii, Stachytarpheta cayennensis, Strobilanthes cusia, Syringa josikaea, Syringa persica, Syringa reticulata, Syringa vulgaris, Tectona grandis, Tetrachondra hamiltonii, Teucrium chamaedrys, Teucrium polium, Triaenophora rupestris, Tynanthus panurensis, Verbascum thapsus, Verbena brasiliensis, Verbena litoralis, Veronica austriaca and Volkameria inermis. It was first documented in 1999 (PMID: 10432210). Based on a literature review a significant number of articles have been published on Acteoside (PMID: 25628651) (PMID: 25900014) (PMID: 25900087) (PMID: 26427909).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123533D          

 80 83  0  0  0  0            999 V2000
    1.2784   -4.1779    3.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -3.4428    1.9522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -4.2609    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -3.6924   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0008   -2.5184   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -2.7789   -0.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9186   -3.3596   -1.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4859   -4.6629   -1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -2.4516   -2.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3572   -1.2700   -2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -1.4285   -4.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0304   -0.1880   -4.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3026   -0.1282   -3.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -0.6345   -4.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.5879   -3.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.0379   -2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -0.0133   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    0.4562   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.9495   -0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    0.4184   -2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -2.0862   -1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -1.6533   -0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4453   -0.3874    0.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9238    0.7587   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -1.4643   -0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8759   -1.1649    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.2184    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    0.4497    0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -0.1398    3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    0.6557    3.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.7791    5.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.3470    5.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -0.2048    7.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    1.0621    7.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    1.2019    9.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    2.1841    6.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    3.4028    7.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    2.0525    5.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -3.3498   -0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0125   -4.5463   -1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -2.4749    0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3146   -2.2888   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -3.1335    1.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4379   -2.2480    2.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -5.1390    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -3.5867    4.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281   -4.4012    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -2.5091    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -4.4620   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.4918    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -3.5066   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -5.2248   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -3.0022   -3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.5283   -4.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -2.3307   -4.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.7229   -4.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -0.1859   -5.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -1.0635   -5.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.9755   -4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    0.5782   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.9112   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    0.8072   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -2.4352    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.1890    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.5082   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    1.4463   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.6531   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.7481    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    1.2645    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -1.3479    5.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -1.0748    7.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    2.1636    9.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    4.0814    6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    2.9267    4.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -2.8300   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -4.2624   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -1.4808    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -1.6784   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -4.0519    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.0006    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0  0  0  0
 31 38  2  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  2  0  0  0  0
 31 30  1  0  0  0  0
 33 32  2  0  0  0  0
 30 29  2  0  0  0  0
 29 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 25  6  1  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 32 31  1  0  0  0  0
 23 24  1  0  0  0  0
 27 26  1  0  0  0  0
 34 33  1  0  0  0  0
 13 14  2  0  0  0  0
 27 28  2  0  0  0  0
 14 15  1  0  0  0  0
 43 41  1  0  0  0  0
 15 16  2  0  0  0  0
 41 39  1  0  0  0  0
 16 18  1  0  0  0  0
 39  4  1  0  0  0  0
 18 20  2  0  0  0  0
 20 13  1  0  0  0  0
  4  3  1  0  0  0  0
 13 12  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 43  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 43 44  1  0  0  0  0
  2  1  1  0  0  0  0
 39 40  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
 33 71  1  0  0  0  0
 32 70  1  0  0  0  0
 38 74  1  0  0  0  0
 30 69  1  0  0  0  0
 29 68  1  0  0  0  0
 37 73  1  0  0  0  0
 35 72  1  0  0  0  0
 40 76  1  0  0  0  0
 44 80  1  0  0  0  0
 43 79  1  6  0  0  0
  4 49  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  1  0  0  0
 39 75  1  6  0  0  0
 41 77  1  1  0  0  0
 42 78  1  0  0  0  0
  8 52  1  0  0  0  0
  6 50  1  1  0  0  0
 25 67  1  6  0  0  0
  9 53  1  6  0  0  0
  7 51  1  6  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 22 63  1  1  0  0  0
 24 66  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 20 62  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 19 61  1  0  0  0  0
 17 60  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    1.2784   -4.1779    3.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -3.4428    1.9522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -4.2609    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -3.6924   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0008   -2.5184   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -2.7789   -0.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9186   -3.3596   -1.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4859   -4.6629   -1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -2.4516   -2.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3572   -1.2700   -2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -1.4285   -4.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.1880   -4.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -0.1282   -3.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -0.6345   -4.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.5879   -3.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.0379   -2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -0.0133   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    0.4562   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.9495   -0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    0.4184   -2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -2.0862   -1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -1.6533   -0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4453   -0.3874    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    0.7587   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -1.4643   -0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8759   -1.1649    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.2184    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    0.4497    0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -0.1398    3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    0.6557    3.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.7791    5.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.3470    5.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -0.2048    7.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    1.0621    7.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    1.2019    9.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    2.1841    6.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    3.4028    7.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    2.0525    5.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -3.3498   -0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0125   -4.5463   -1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -2.4749    0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3146   -2.2888   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -3.1335    1.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4230   -4.4620   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3003    2.1636    9.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4614   -4.0519    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.0006    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 30  1  0
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 11 55  1  0
 19 61  1  0
 17 60  1  0
M  END


  Mrv1652306192123533D          

 80 83  0  0  0  0            999 V2000
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 39  4  1  0  0  0  0
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 35 72  1  0  0  0  0
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 44 80  1  0  0  0  0
 43 79  1  6  0  0  0
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  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  1  0  0  0
 39 75  1  6  0  0  0
 41 77  1  1  0  0  0
 42 78  1  0  0  0  0
  8 52  1  0  0  0  0
  6 50  1  1  0  0  0
 25 67  1  6  0  0  0
  9 53  1  6  0  0  0
  7 51  1  6  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 22 63  1  1  0  0  0
 24 66  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 20 62  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 19 61  1  0  0  0  0
 17 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
FBSKJMQYURKNSU-ZLSOWSIRSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.5871

> <EXACT_MASS>
624.205420482

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.57975920208412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.8194253603333341

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643141763562685

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010190895814455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608994768

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
148.4031

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acteoside

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    1.2784   -4.1779    3.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -3.4428    1.9522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -4.2609    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -3.6924   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0008   -2.5184   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -2.7789   -0.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9186   -3.3596   -1.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4859   -4.6629   -1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3572   -1.2700   -2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -1.4285   -4.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.1880   -4.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -0.1282   -3.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -0.6345   -4.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.5879   -3.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.0379   -2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -0.0133   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    0.4562   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.9495   -0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    0.4184   -2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -2.0862   -1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -1.6533   -0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4453   -0.3874    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    0.7587   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -1.4643   -0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8759   -1.1649    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.2184    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    0.4497    0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -0.1398    3.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    0.6557    3.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.7791    5.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.3470    5.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -0.2048    7.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    1.0621    7.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    1.2019    9.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    2.1841    6.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    3.4028    7.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    2.0525    5.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -3.3498   -0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0125   -4.5463   -1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -2.4749    0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3146   -2.2888   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -3.1335    1.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4379   -2.2480    2.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -5.1390    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -3.5867    4.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281   -4.4012    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -2.5091    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -4.4620   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.4918    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -3.5066   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -5.2248   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -3.0022   -3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.5283   -4.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -2.3307   -4.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.7229   -4.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -0.1859   -5.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -1.0635   -5.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.9755   -4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    0.5782   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.9112   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    0.8072   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -2.4352    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.1890    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.5082   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    1.4463   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.6531   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.7481    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    1.2645    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -1.3479    5.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -1.0748    7.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    2.1636    9.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    4.0814    6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    2.9267    4.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -2.8300   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -4.2624   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -1.4808    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -1.6784   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -4.0519    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.0006    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 31 38  2  0
 36 37  1  0
 38 36  1  0
 34 35  1  0
 36 34  2  0
 31 30  1  0
 33 32  2  0
 30 29  2  0
 29 27  1  0
  6  7  1  0
  7  9  1  0
  9 21  1  0
 21 22  1  0
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 25  6  1  0
  9 10  1  0
  7  8  1  0
 32 31  1  0
 23 24  1  0
 27 26  1  0
 34 33  1  0
 13 14  2  0
 27 28  2  0
 14 15  1  0
 43 41  1  0
 15 16  2  0
 41 39  1  0
 16 18  1  0
 39  4  1  0
 18 20  2  0
 20 13  1  0
  4  3  1  0
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  3  2  1  0
 12 11  1  0
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  2 43  1  0
 18 19  1  0
 16 17  1  0
  4  5  1  0
 43 44  1  0
  2  1  1  0
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 22 23  1  0
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 38 74  1  0
 30 69  1  0
 29 68  1  0
 37 73  1  0
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 44 80  1  0
 43 79  1  6
  4 49  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
 39 75  1  6
 41 77  1  1
 42 78  1  0
  8 52  1  0
  6 50  1  1
 25 67  1  6
  9 53  1  6
  7 51  1  6
 23 64  1  0
 23 65  1  0
 22 63  1  1
 24 66  1  0
 14 58  1  0
 15 59  1  0
 20 62  1  0
 12 56  1  0
 12 57  1  0
 11 54  1  0
 11 55  1  0
 19 61  1  0
 17 60  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.278  -4.178   3.283  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.398  -3.443   1.952  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.777  -4.261   0.953  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.810  -3.692  -0.359  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.001  -2.518  -0.433  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.419  -2.779  -0.386  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.919  -3.360  -1.727  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.486  -4.663  -1.499  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.966  -2.452  -2.413  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.357  -1.270  -2.932  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.841  -1.429  -4.253  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.030  -0.188  -4.633  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.303  -0.128  -3.918  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.465  -0.635  -4.528  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.695  -0.588  -3.866  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.756  -0.038  -2.596  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.944  -0.013  -1.918  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.612   0.456  -1.978  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.749   0.950  -0.710  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.386   0.418  -2.627  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.031  -2.086  -1.535  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.645  -1.653  -0.225  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.445  -0.387   0.122  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.924   0.759  -0.546  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.134  -1.464  -0.027  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.876  -1.165   1.367  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.940  -0.218   1.619  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.319   0.450   0.807  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.766  -0.140   3.083  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.180   0.656   3.603  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.421   0.779   5.045  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.473  -0.347   5.884  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.723  -0.205   7.252  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.932   1.062   7.773  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.177   1.202   9.108  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.903   2.184   6.950  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.126   3.403   7.530  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.654   2.053   5.587  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.241  -3.350  -0.815  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.013  -4.546  -1.022  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.932  -2.475   0.228  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.315  -2.289  -0.131  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.861  -3.134   1.609  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.438  -2.248   2.576  0.00  0.00           O+0
HETATM   45  H   UNK     0       1.803  -5.139   3.247  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.684  -3.587   4.109  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.228  -4.401   3.501  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.833  -2.509   2.048  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.423  -4.462  -1.035  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.596  -3.492   0.431  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.079  -3.507  -2.414  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.802  -5.225  -1.093  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.447  -3.002  -3.231  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.689  -1.528  -4.940  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.224  -2.331  -4.326  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.597   0.723  -4.404  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.854  -0.186  -5.715  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.420  -1.063  -5.526  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.592  -0.976  -4.340  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.757   0.578  -1.156  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.863   0.911  -0.277  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.506   0.807  -2.143  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.996  -2.435   0.462  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.411  -0.189   1.198  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.491  -0.508  -0.182  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.611   1.446  -0.513  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.761  -0.653  -0.659  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.422  -0.748   3.694  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.813   1.264   2.959  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.335  -1.348   5.482  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.763  -1.075   7.900  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.300   2.164   9.235  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.094   4.081   6.834  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.631   2.927   4.943  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.217  -2.830  -1.777  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.949  -4.262  -0.998  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.475  -1.481   0.282  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.319  -1.678  -0.901  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.461  -4.052   1.615  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.308  -2.001   2.205  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3   43    1   48                                             
CONECT    3    4    2                                                       
CONECT    4   39    3    5   49                                             
CONECT    5    4    6                                                       
CONECT    6    7   25    5   50                                             
CONECT    7    6    9    8   51                                             
CONECT    8    7   52                                                       
CONECT    9    7   21   10   53                                             
CONECT   10    9   11                                                       
CONECT   11   12   10   54   55                                             
CONECT   12   13   11   56   57                                             
CONECT   13   14   20   12                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16   59                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   60                                                       
CONECT   18   16   20   19                                                  
CONECT   19   18   61                                                       
CONECT   20   18   13   62                                                  
CONECT   21    9   22                                                       
CONECT   22   21   25   23   63                                             
CONECT   23   24   22   64   65                                             
CONECT   24   23   66                                                       
CONECT   25   22    6   26   67                                             
CONECT   26   27   25                                                       
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30   27   68                                                  
CONECT   30   31   29   69                                                  
CONECT   31   38   30   32                                                  
CONECT   32   33   31   70                                                  
CONECT   33   32   34   71                                                  
CONECT   34   35   36   33                                                  
CONECT   35   34   72                                                       
CONECT   36   37   38   34                                                  
CONECT   37   36   73                                                       
CONECT   38   31   36   74                                                  
CONECT   39   41    4   40   75                                             
CONECT   40   39   76                                                       
CONECT   41   42   43   39   77                                             
CONECT   42   41   78                                                       
CONECT   43   41    2   44   79                                             
CONECT   44   43   80                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    1.2784   -4.1779    3.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -3.4428    1.9522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -4.2609    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -3.6924   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0008   -2.5184   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -2.7789   -0.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9186   -3.3596   -1.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4859   -4.6629   -1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -2.4516   -2.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3572   -1.2700   -2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -1.4285   -4.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.1880   -4.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -0.1282   -3.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -0.6345   -4.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.5879   -3.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.0379   -2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1802    0.6557    3.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.7791    5.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9323    1.0621    7.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8329   -2.5091    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -4.4620   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8541   -0.1859   -5.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -1.0635   -5.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.9755   -4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    0.5782   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.9112   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9964   -2.4352    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.1890    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.5082   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    1.4463   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.6531   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.7481    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    1.2645    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -1.3479    5.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9488   -4.2624   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3188   -1.6784   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -4.0519    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.0006    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 60  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)ethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	ChEBI
Kusaginin	ChEBI
Verbascoside	ChEBI
2-(3,4-Dihydroxyphenyl)ethyl 3-O-(a-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-b-D-glucopyranoside	Generator
2-(3,4-Dihydroxyphenyl)ethyl 3-O-(α-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranoside	Generator

Chemical Formula

C₂₉H₃₆O₁₅

Average Mass

624.5871 Da

Monoisotopic Mass

624.20542 Da

IUPAC Name

(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

acteoside

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

InChI Key

FBSKJMQYURKNSU-ZLSOWSIRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abeliophyllum distichum	LOTUS Database	35616633
Abeliophyllum distichum Nakai	KNApSAcK Database	22123792
Acanthus ebracteatus	KNApSAcK Database	22123792
Acanthus ilicifolius	JEOL database	Wu, J., et al, Magn. Reson. Chem. 42, 659 (2004)
Acanthus montanus	LOTUS Database	35616633
Aeginetia indica	LOTUS Database	35616633
Aeschynanthus bracteatus	KNApSAcK Database	22123792
Ajuga nipponensis	LOTUS Database	35616633
Aloysia citrodora	LOTUS Database	35616633
Aloysia triphylla	FooDB	PHENOL EXPLORER
Antirrhinum majus	LOTUS Database	35616633
Asystasia intrusa	KNApSAcK Database	22123792
Avicennia germinans	LOTUS Database	35616633
Avicennia marina	LOTUS Database	35616633
Ballota nigra	LOTUS Database	35616633
Barleria lupulina	KNApSAcK Database	22123792
Barleria prionitis	KNApSAcK Database	22123792
Barleria strigosa	KNApSAcK Database	22123792
Barnettia kerrii	KNApSAcK Database	22123792
Bartsia alpina	LOTUS Database	35616633
Betonica macrantha	LOTUS Database	35616633
Betonica officinalis	LOTUS Database	35616633
Brandisia hancei	LOTUS Database	35616633
Buddleja cordata	KNApSAcK Database	22123792
Buddleja davidii	LOTUS Database	35616633
Buddleja globosa	KNApSAcK Database	22123792
Buddleja globose	KNApSAcK Database	22123792
Buddleja officinalis	KNApSAcK Database	22123792
Buddleja parviflora	LOTUS Database	35616633
Buddleja salviifolia	LOTUS Database	35616633
Buddleja scordioides	LOTUS Database	35616633
Buddleja yunnanensis	LOTUS Database	35616633
Byblis liniflora	LOTUS Database	35616633
Calceolaria plectranthifolia	LOTUS Database	35616633
Callicarpa dichotoma	LOTUS Database	35616633
Callicarpa formosana	KNApSAcK Database	22123792
Callicarpa japonica	LOTUS Database	35616633
Callicarpa nudiflora	LOTUS Database	35616633
Campsis grandiflora	LOTUS Database	35616633
Camptoloma lyperiiflorum (Vatke) Hillard	KNApSAcK Database	22123792
Carex distachya	LOTUS Database	35616633
Caryopteris incana	LOTUS Database	35616633
Cassinopsis madagascariensis	LOTUS Database	35616633
Cassytha filiformis	LOTUS Database	35616633
Castilleja affinis	LOTUS Database	35616633
Castilleja exserta	LOTUS Database	35616633
Castilleja indivisa	LOTUS Database	35616633
Castilleja integra	LOTUS Database	35616633
Chelone obliqua	KNApSAcK Database	22123792
Cistanche deserticola	KNApSAcK Database	22123792
Cistanche salsa	KNApSAcK Database	22123792
Cistanche tubulosa	LOTUS Database	35616633
Clerodendrum bungei	LOTUS Database	35616633
Clerodendrum inerme	KNApSAcK Database	22123792
Clerodendrum infortunatum	LOTUS Database	35616633
Clerodendrum trichotomum	LOTUS Database	35616633
Conandron ramoidioides	KNApSAcK Database	22123792
Cordylanthus kingii	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Dolichandrone serrulata	KNApSAcK Database	22123792
Duranta erecta	LOTUS Database	35616633
Echinacea pallida	LOTUS Database	35616633
Echinacea purpurea	LOTUS Database	35616633
Ellisiophyllum pinnatum (Wall.ex.Benth.)	KNApSAcK Database	22123792
Eremophila clarkei	LOTUS Database	35616633
Eremophila forrestii	LOTUS Database	35616633
Eremophila gilesii	LOTUS Database	35616633
Fernandoa adenophylla	KNApSAcK Database	22123792
Firmiana platanifolia	KNApSAcK Database	22123792
Fontanesia fortunei Carr.	KNApSAcK Database	22123792
Fontanesia philliraeoides	LOTUS Database	35616633
Fontanesia phillyreoides Labill.	KNApSAcK Database	22123792
Forsythia europaea	LOTUS Database	35616633
Forsythia giraldiana	LOTUS Database	35616633
Forsythia japonica Makino	KNApSAcK Database	22123792
Forsythia koreana	LOTUS Database	35616633
Forsythia koreana (Rehd.) Nakai	KNApSAcK Database	22123792
Forsythia spp.	KNApSAcK Database	22123792
Forsythia suspensa	LOTUS Database	35616633
Forsythia viridissima	LOTUS Database	35616633
Forsythia viridissima Lindl.	KNApSAcK Database	22123792
Fraxinus americana	KNApSAcK Database	22123792
Fraxinus americana L.	KNApSAcK Database	22123792
Fraxinus angustifolia	LOTUS Database	35616633
Fraxinus excelsior	LOTUS Database	35616633
Fraxinus excelsior L.	KNApSAcK Database	22123792
Fraxinus formosana	LOTUS Database	35616633
Fraxinus griffithii C.B.Clarke	KNApSAcK Database	22123792
Fraxinus malacophylla	LOTUS Database	35616633
Fraxinus malacophylla Hemsl.	KNApSAcK Database	22123792
Fraxinus ornus	LOTUS Database	35616633
Fraxinus ornus L.	KNApSAcK Database	22123792
Fraxinus oxycarba	KNApSAcK Database	22123792
Fraxinus oxycarpa Willd.	KNApSAcK Database	22123792
Fraxinus uhdei	LOTUS Database	35616633
Fraxinus uhdei (Wenzig) Lingelsh.	KNApSAcK Database	22123792
Globularia alypum	LOTUS Database	35616633
Globularia bisnagarica	LOTUS Database	35616633
Globularia davisiana	KNApSAcK Database	22123792
Globularia dumulosa	LOTUS Database	35616633
Globularia orientalis	LOTUS Database	35616633
Globularia trichosantha	KNApSAcK Database	22123792
Gratiola officinalis	LOTUS Database	35616633
Halleria lucida	LOTUS Database	35616633
Harpagophytum procumbens	KNApSAcK Database	22123792
Harpagophytum zeyheri	LOTUS Database	35616633
Incarvillea arguta	LOTUS Database	35616633
Isodon sculponeatus	LOTUS Database	35616633
Jacaranda mimosifolia	LOTUS Database	35616633
Jasminum amplexicaule Buch.-Ham.	KNApSAcK Database	22123792
Jasminum elongatum	LOTUS Database	35616633
Jasminum fluminense	LOTUS Database	35616633
Jasminum mesnyi Hance	KNApSAcK Database	22123792
Jasminum nudiflorum	KNApSAcK Database	22123792
Jasminum polyanthum	LOTUS Database	35616633
Jasminum polyanthum Franch.	KNApSAcK Database	22123792
Kigelia africana	KNApSAcK Database	22123792
Lagotis stolonifera	LOTUS Database	35616633
Lamiophlomis rotata	LOTUS Database	35616633
Lamium album	LOTUS Database	35616633
Lamium garganicum	KNApSAcK Database	22123792
Lamium purpureum	LOTUS Database	35616633
Lamium purpureum L.	KNApSAcK Database	22123792
Lancea tibetica	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Lantana fucata	LOTUS Database	35616633
Lantana sp.	KNApSAcK Database	22123792
Lantana strigocamara	LOTUS Database	35616633
Lantana trifolia	LOTUS Database	35616633
Leonotis nepetifolia	LOTUS Database	35616633
Leonurus glaucescens	LOTUS Database	35616633
Leucosceptrum japonicum	KNApSAcK Database	22123792
Ligustrum expansum	LOTUS Database	35616633
Ligustrum obtusifolium Sieb.et Zucc.	KNApSAcK Database	22123792
Ligustrum robustum	KNApSAcK Database	22123792
Lippia alba	KNApSAcK Database	22123792
Lippia dulcis TREV.	KNApSAcK Database	22123792
Lupinus mutabilis	LOTUS Database	35616633
Lycopus lucidus	LOTUS Database	35616633
Lysionotus pauciflorus	KNApSAcK Database	22123792
Magnolia officinalis	KNApSAcK Database	22123792
Magnolia salicifolia	LOTUS Database	35616633
Markhamia lutea	KNApSAcK Database	22123792
Markhamia stipulata	KNApSAcK Database	22123792
Marrubium alysson	LOTUS Database	35616633
Marrubium velutinum	LOTUS Database	35616633
Marrubium vulgare	KNApSAcK Database	22123792
Millingtonia hortensis	LOTUS Database	35616633
Mitraria coccinea	LOTUS Database	35616633
Momordica charantia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Monochasma savatieri	LOTUS Database	35616633
Myoporum bontioides	KNApSAcK Database	22123792
Newbouldia laevis	KNApSAcK Database	22123792
Olea europaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Olea europaea L.	KNApSAcK Database	22123792
Orobanche coerulescens	KNApSAcK Database	22123792
Orobanche crenata	LOTUS Database	35616633
Orobanche hederae	LOTUS Database	35616633
Orobanche rapum	KNApSAcK Database	22123792
Orobanche rapum-genistae	LOTUS Database	35616633
Osmanthus fortunei	LOTUS Database	35616633
Osmanthus fragrans	LOTUS Database	35616633
Osmanthus fragrans (Thunb.) Lour.	KNApSAcK Database	22123792
Osmanthus heterophyllus (G.Don) P.S.Green	KNApSAcK Database	22123792
Panzerina lanata	LOTUS Database	35616633
Paulownia tomentosa	KNApSAcK Database	22123792
Pedicularis artselaeri	LOTUS Database	35616633
Pedicularis condensata	KNApSAcK Database	22123792
Pedicularis densispica	LOTUS Database	35616633
Pedicularis lasiophrys	LOTUS Database	35616633
Pedicularis longiflora	LOTUS Database	35616633
Pedicularis muscicola	KNApSAcK Database	22123792
Pedicularis nordmanniana	KNApSAcK Database	22123792
Pedicularis resupinata oppositifolia	KNApSAcK Database	22123792
Pedicularis rex	LOTUS Database	35616633
Pedicularis sibthorpii	KNApSAcK Database	22123792
Pedicularis spicata	LOTUS Database	35616633
Pedicularis striata	LOTUS Database	35616633
Pedicularis torta	LOTUS Database	35616633
Pedicularis verticillata	LOTUS Database	35616633
Pedicularis wilhelmsiana	KNApSAcK Database	22123792
Penstemon ambiguus	LOTUS Database	35616633
Penstemon crandallii	LOTUS Database	35616633
Penstemon cyathophorus	LOTUS Database	35616633
Penstemon gentianoides	LOTUS Database	35616633
Penstemon hirsutus	LOTUS Database	35616633
Penstemon linarioides	LOTUS Database	35616633
Penstemon roseus	LOTUS Database	35616633
Penstemon rydbergii	LOTUS Database	35616633
Penstemon secundiflorus	LOTUS Database	35616633
Penstemon serrulatus	LOTUS Database	35616633
Phillyrea latifolia	LOTUS Database	35616633
Phlomis anisodonta	KNApSAcK Database	22123792
Phlomis armeniaca	LOTUS Database	35616633
Phlomis aurea	LOTUS Database	35616633
Phlomis bruguieri	KNApSAcK Database	22123792
Phlomis brunneogaleata	KNApSAcK Database	22123792
Phlomis caucasica	KNApSAcK Database	22123792
Phlomis grandiflora	LOTUS Database	35616633
Phlomis grandiflora var. grandiflora	KNApSAcK Database	22123792
Phlomis herba-venti	LOTUS Database	35616633
Phlomis lanceolata	KNApSAcK Database	22123792
Phlomis samia	LOTUS Database	35616633
Phlomoides hamosa	LOTUS Database	35616633
Phlomoides tuberosa	LOTUS Database	35616633
Phtheirospermum japonicum	LOTUS Database	35616633
Phyla dulcis	LOTUS Database	35616633
Picconia excelsa	LOTUS Database	35616633
Pinguicula moranensis	LOTUS Database	35616633
Plantago afra	KNApSAcK Database	22123792
Plantago alpina	KNApSAcK Database	22123792
Plantago altissima	KNApSAcK Database	22123792
Plantago arborescens	KNApSAcK Database	22123792
Plantago arenaria	KNApSAcK Database	22123792
Plantago asiatica	KNApSAcK Database	22123792
Plantago australis	KNApSAcK Database	22123792
Plantago bellardi	KNApSAcK Database	22123792
Plantago crassifolia	LOTUS Database	35616633
Plantago cretica	KNApSAcK Database	22123792
Plantago depressa	LOTUS Database	35616633
Plantago hookeriana	KNApSAcK Database	22123792
Plantago lagopus	KNApSAcK Database	22123792
Plantago lanceolata	KNApSAcK Database	22123792
Plantago lundborgii	KNApSAcK Database	22123792
Plantago major	KNApSAcK Database	22123792
Plantago myosuros	KNApSAcK Database	22123792
Plantago nivalis	KNApSAcK Database	22123792
Plantago ovata	KNApSAcK Database	22123792
Plantago patagonica	KNApSAcK Database	22123792
Plantago raoulii	KNApSAcK Database	22123792
Plantago reniformis	LOTUS Database	35616633
Plantago sempervirens	KNApSAcK Database	22123792
Plantago serraria	LOTUS Database	35616633
Plantago stauntonii	KNApSAcK Database	22123792
Plantago subspathulata	KNApSAcK Database	22123792
Plantago subulata	KNApSAcK Database	22123792
Plantago uniflora	KNApSAcK Database	22123792
Plantago webbii	KNApSAcK Database	22123792
Premna microphylla	LOTUS Database	35616633
Premna odorata	LOTUS Database	35616633
Prostanthera melissifolia	KNApSAcK Database	22123792
Recordia reitzii	LOTUS Database	35616633
Rehmannia glutinosa	KNApSAcK Database	22123792
Retzia capensis	LOTUS Database	35616633
Rogeria adenophylla	LOTUS Database	35616633
Ruellia patula	LOTUS Database	35616633
Scrophularia cryptophila	LOTUS Database	35616633
Scrophularia ningpoensis	KNApSAcK Database	22123792
Scrophularia nodosa	LOTUS Database	35616633
Scrophularia nodosa L.	KNApSAcK Database	22123792
Scrophularia scopolii	LOTUS Database	35616633
Scrophularia scorodonia	LOTUS Database	35616633
Scutellaria albida	LOTUS Database	35616633
Scutellaria baicalensis	LOTUS Database	35616633
Scutellaria orientalis	LOTUS Database	35616633
Scutellaria repens	LOTUS Database	35616633
Sesamum alatum	LOTUS Database	35616633
Sesamum indicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sibthorpia africana L.	KNApSAcK Database	22123792
Sibthorpia europea L.	KNApSAcK Database	22123792
Sideritis perfoliata	LOTUS Database	35616633
Sideritis trojana	LOTUS Database	35616633
Stachys byzantina	LOTUS Database	35616633
Stachys lanata	KNApSAcK Database	22123792
Stachys lavandulifolia	LOTUS Database	35616633
Stachys rigida	LOTUS Database	35616633
Stachys schtschegleevii	LOTUS Database	35616633
Stachytarpheta cayennensis	LOTUS Database	35616633
Strobilanthes cusia	LOTUS Database	35616633
Strobilanthes cusia BREMEK	KNApSAcK Database	22123792
Syringa josikaea	LOTUS Database	35616633
Syringa persica	LOTUS Database	35616633
Syringa reticulata	LOTUS Database	35616633
Syringa reticulata (Blume) Hara	KNApSAcK Database	22123792
Syringa vulgaris	LOTUS Database	35616633
Syringa vulgaris L.	KNApSAcK Database	22123792
Tectona grandis	LOTUS Database	35616633
Tetrachondra hamiltonii	LOTUS Database	35616633
Teucrium chamaedrys	LOTUS Database	35616633
Teucrium polium	LOTUS Database	35616633
Triaenophora rupestris	LOTUS Database	35616633
Tynanthus panurensis	LOTUS Database	35616633
Verbascum mallophorum	KNApSAcK Database	22123792
Verbascum phlomoides	KNApSAcK Database	22123792
Verbascum sinuatum	KNApSAcK Database	22123792
Verbascum thapsus	LOTUS Database	35616633
Verbascum wiedemannianum	KNApSAcK Database	22123792
Verbena brasiliensis	LOTUS Database	35616633
Verbena litoralis	LOTUS Database	35616633
Verbena littoralis	KNApSAcK Database	22123792
Verbena officinalis	FooDB	PHENOL EXPLORER
Verbenoxylum reitzii	KNApSAcK Database	22123792
Veronica austriaca	LOTUS Database	35616633
Veronica austriaca L.	KNApSAcK Database	22123792
Veronica persica	KNApSAcK Database	22123792
Volkameria inermis	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

hydroxycinnamic acid (CHEBI:9953 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	908.84 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	82.99 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.077 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	1.09	ALOGPS
logP	0.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	148.4 m³·mol⁻¹	ChemAxon
Polarizability	60.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB12996

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002783

Chemspider ID

4445112

KEGG Compound ID

C10501

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Verbascoside

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132853

Good Scents ID

rw1667191

References

General References

Avila JG, de Liverant JG, Martinez A, Martinez G, Munoz JL, Arciniegas A, Romo de Vivar A: Mode of action of Buddleja cordata verbascoside against Staphylococcus aureus. J Ethnopharmacol. 1999 Jul;66(1):75-8. doi: 10.1016/s0378-8741(98)00203-7. [PubMed:10432210 ]
Reinke D, Kritas S, Polychronopoulos P, Skaltsounis AL, Aligiannis N, Tran CD: Herbal substance, acteoside, alleviates intestinal mucositis in mice. Gastroenterol Res Pract. 2015;2015:327872. doi: 10.1155/2015/327872. Epub 2015 Jan 5. [PubMed:25628651 ]
Gao L, Peng XM, Huo SX, Liu XM, Yan M: Memory Enhancement of Acteoside (Verbascoside) in a Senescent Mice Model Induced by a Combination of D-gal and AlCl3. Phytother Res. 2015 Aug;29(8):1131-6. doi: 10.1002/ptr.5357. Epub 2015 Apr 21. [PubMed:25900014 ]
Peng XM, Gao L, Huo SX, Liu XM, Yan M: The Mechanism of Memory Enhancement of Acteoside (Verbascoside) in the Senescent Mouse Model Induced by a Combination of D-gal and AlCl3. Phytother Res. 2015 Aug;29(8):1137-44. doi: 10.1002/ptr.5358. Epub 2015 Apr 21. [PubMed:25900087 ]
Sipahi H, Gostner JM, Becker K, Charehsaz M, Kirmizibekmez H, Schennach H, Aydin A, Fuchs D: Bioactivites of two common polyphenolic compounds: Verbascoside and catechin. Pharm Biol. 2016;54(4):712-9. doi: 10.3109/13880209.2015.1072830. Epub 2015 Oct 1. [PubMed:26427909 ]
Wu, J., et al. (2004). Wu, J., et al, Magn. Reson. Chem. 42, 659 (2004). Mag. Reson. Chem..

Showing NP-Card for acteoside (NP0030572)

MOL for NP0030572 (acteoside)

3D MOL for NP0030572 (acteoside)

3D SDF for NP0030572 (acteoside)

3D-SDF for NP0030572 (acteoside)

PDB for NP0030572 (acteoside)

3D PDB for NP0030572 (acteoside)

SMILES for NP0030572 (acteoside)

INCHI for NP0030572 (acteoside)

Structure for NP0030572 (acteoside)

3D Structure for NP0030572 (acteoside)