NP-MRD: Showing NP-Card for acteoside (verbascoside) (NP0030418)

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Record Information

Version

1.0

Created at

2021-06-19 21:46:48 UTC

Updated at

2021-06-29 23:58:22 UTC

NP-MRD ID

NP0030418

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acteoside (verbascoside)

Provided By

JEOL Database JEOL Logo

Description

acteoside (verbascoside) is found in Abeliophyllum distichum Nakai, Acanthus ebracteatus, Acanthus ilicifolius , Aeschynanthus bracteatus , Asystasia intrusa, Barleria lupulina , Barleria prionitis , Barleria strigosa , Barnettia kerrii, Buddleja cordata, Buddleja globosa , Buddleja globose, Buddleja officinalis , Callicarpa formosana , Camptoloma lyperiiflorum (Vatke) Hillard, Chelone obliqua, Cistanche deserticola , Cistanche salsa, Conandron ramoidioides, Dolichandrone serrulata, Ellisiophyllum pinnatum (Wall.ex.Benth.), Fernandoa adenophylla, Firmiana platanifolia, Fontanesia fortunei Carr., Fontanesia phillyreoides Labill., Forsythia japonica Makino, Forsythia koreana (Rehd.) Nakai, Forsythia spp., Forsythia viridissima Lindl., Fraxinus americana, Fraxinus americana L., Fraxinus excelsior L. , Fraxinus griffithii C.B.Clarke , Fraxinus malacophylla Hemsl., Fraxinus ornus L. , Fraxinus oxycarba, Fraxinus oxycarpa Willd., Fraxinus uhdei (Wenzig) Lingelsh., Galeobdolon chinense, Globularia davisiana, Globularia trichosantha, Harpagophytum procumbens , Jasminum amplexicaule Buch.-Ham., Jasminum mesnyi Hance, Jasminum nudiflorum, Jasminum polyanthum Franch., Kigelia africana , Lamium garganicum, Lamium purpureum L. , Lantana sp., Leucosceptrum japonicum, Ligustrum obtusifolium Sieb.et Zucc. , Ligustrum robustum, Lippia alba , Lippia dulcis TREV., Lysionotus pauciflorus , Magnolia officinalis , Markhamia lutea , Markhamia stipulata , Marrubium vulgare , Myoporum bontioides, Newbouldia laevis , Olea europaea L. , Orobanche coerulescens , Orobanche rapum, Osmanthus fragrans (Thunb.) Lour. , Osmanthus heterophyllus (G.Don) P.S.Green , Paulownia tomentosa, Pedicularis condensata, Pedicularis muscicola, Pedicularis nordmanniana, Pedicularis resupinata oppositifolia, Pedicularis sibthorpii, Pedicularis wilhelmsiana, Pentemon gentianoides HBK, Phlomis anisodonta, Phlomis bruguieri, Phlomis brunneogaleata, Phlomis caucasica, Phlomis grandiflora var. grandiflora, Phlomis lanceolata, Pithecotenium crucigerum (L.) A.H Gentry, Plantago afra , Plantago alpina, Plantago altissima , Plantago arborescens, Plantago arenaria , Plantago asiatica , Plantago australis, Plantago bellardi, Plantago bellardii, Plantago cretica, Plantago hookeriana, Plantago lagopus, Plantago lanceolata , Plantago lundborgii, Plantago major , Plantago myosuros , Plantago nivalis, Plantago ovata , Plantago patagonica, Plantago raoulii, Plantago sempervirens, Plantago stauntonii, Plantago subspathulata, Plantago subulata, Plantago uniflora, Plantago webbii, Prostanthera melissifolia, Rehmannia glutinosa , Rogeria adenophylla, Scrophularia amplexicaulis, Scrophularia auriculata, Scrophularia canina , Scrophularia dentata, Scrophularia ningpoensis , Scrophularia nodosa L. , Scrophularia scopolii, Scrophularia scorodonia L., Scrophularia striata , Sibthorpia africana L., Sibthorpia europea L., Stachys lanata, Strobilanthes crispus , Baphicacanthus cusia , Strobilanthes cusia BREMEK , Syringa reticulata (Blume) Hara, Syringa vulgaris L. , Verbascum mallophorum , Verbascum phlomoides , Verbascum sinuatum , Verbascum wiedemannianum, Verbena bonariensis , Verbena brasiliensis, Verbena littoralis , Verbena officinalis , Verbenoxylum reitzii, Veronica austriaca L. , Veronica polita, Veronica montana, Veronica persica , Veronica spuria and Clerodendrum inerme . It was first documented in 2000 (Galindez, J. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123463D          

 80 83  0  0  0  0            999 V2000
    2.6767    2.7554    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.4567    0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3300    2.3185    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    2.0176    0.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7720    0.7752    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -0.2132    1.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8787   -0.1566    2.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8912    0.7469    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.5608    2.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7106   -2.2129    3.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.8568    4.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9844   -2.1203    5.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9521   -1.0144    5.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.0776    6.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    1.1230    6.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.0826    5.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.1279    5.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.0111    4.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.0522    3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.0451    4.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -2.3893    1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -2.6375    0.7202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7362   -4.0762    1.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3417   -4.2461    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -1.5977    1.0783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0757   -1.6325    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -1.4555    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -1.3661    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.3841   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.1703   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -1.0746   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -1.5130   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.4212   -2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068   -0.8780   -3.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -0.7591   -4.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.4272   -3.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    0.1147   -5.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.5132   -2.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    3.1720    1.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5167    2.9794    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    3.3645    2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4456    4.5169    3.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    3.5625    2.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    3.5848    3.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    3.6994   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    2.8135    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    1.9766   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.4996    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.9532   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -0.0169    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    0.3036    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.7369    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -1.4744    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -2.4966    5.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.8115    4.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.1937    6.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -3.0779    5.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.1220    7.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.9671    7.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.9245    4.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.6161    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -1.8915    4.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -2.6027   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -4.7779    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -4.3575    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -3.7810    2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -1.8103    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.5076   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -1.0661    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -1.9380   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -1.7735   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640   -1.1002   -4.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.0797   -5.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -0.1269   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    4.0970    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    2.4238    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    2.5166    3.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    4.3849    3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    4.5450    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.1329    3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  9  7  1  0  0  0  0
 27 28  2  0  0  0  0
  7  6  1  0  0  0  0
  6 25  1  0  0  0  0
 31 38  2  0  0  0  0
 25 22  1  0  0  0  0
 38 36  1  0  0  0  0
 22 21  1  0  0  0  0
 36 34  2  0  0  0  0
 21  9  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  2  0  0  0  0
 32 31  1  0  0  0  0
 25 26  1  0  0  0  0
 36 37  1  0  0  0  0
  6  5  1  0  0  0  0
 34 35  1  0  0  0  0
 43 41  1  0  0  0  0
 23 24  1  0  0  0  0
 41 39  1  0  0  0  0
 39  4  1  0  0  0  0
 13 14  2  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  2  0  0  0  0
  2 43  1  0  0  0  0
 16 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  2  0  0  0  0
 20 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 39 40  1  0  0  0  0
 13 12  1  0  0  0  0
 41 42  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
 43 44  1  0  0  0  0
  2  1  1  0  0  0  0
  9 53  1  1  0  0  0
 25 67  1  1  0  0  0
  6 50  1  6  0  0  0
  7 51  1  1  0  0  0
  8 52  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 22 63  1  6  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
 40 76  1  0  0  0  0
 41 77  1  1  0  0  0
 42 78  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 38 74  1  0  0  0  0
 33 71  1  0  0  0  0
 32 70  1  0  0  0  0
 37 73  1  0  0  0  0
 35 72  1  0  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
 19 61  1  0  0  0  0
 17 60  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
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    2.6767    2.7554    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.4567    0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3300    2.3185    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    2.0176    0.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7720    0.7752    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -0.2132    1.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8787   -0.1566    2.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8912    0.7469    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.5608    2.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7106   -2.2129    3.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.8568    4.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -2.1203    5.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -1.0144    5.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.0776    6.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    1.1230    6.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.0826    5.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.1279    5.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.0111    4.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.0522    3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.0451    4.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -2.3893    1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -2.6375    0.7202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7362   -4.0762    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -4.2461    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -1.5977    1.0783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0757   -1.6325    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -1.4555    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -1.3661    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.3841   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.1703   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -1.0746   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -1.5130   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.4212   -2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068   -0.8780   -3.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -0.7591   -4.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.4272   -3.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    0.1147   -5.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.5132   -2.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    3.1720    1.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5167    2.9794    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    3.3645    2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4456    4.5169    3.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    3.5625    2.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    3.5848    3.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    3.6994   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    2.8135    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    1.9766   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.4996    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.9532   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -0.0169    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    0.3036    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.7369    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -1.4744    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -2.4966    5.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.8115    4.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.1937    6.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -3.0779    5.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.1220    7.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.9671    7.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.9245    4.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.6161    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -1.8915    4.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -2.6027   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -4.7779    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -4.3575    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -3.7810    2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -1.8103    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.5076   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -1.0661    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -1.9380   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -1.7735   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640   -1.1002   -4.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.0797   -5.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -0.1269   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    4.0970    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    2.4238    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    2.5166    3.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    4.3849    3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    4.5450    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.1329    3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 26 27  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
  9  7  1  0
 27 28  2  0
  7  6  1  0
  6 25  1  0
 31 38  2  0
 25 22  1  0
 38 36  1  0
 22 21  1  0
 36 34  2  0
 21  9  1  0
 34 33  1  0
 33 32  2  0
 32 31  1  0
 25 26  1  0
 36 37  1  0
  6  5  1  0
 34 35  1  0
 43 41  1  0
 23 24  1  0
 41 39  1  0
 39  4  1  0
 13 14  2  0
  4  3  1  0
 14 15  1  0
  3  2  1  0
 15 16  2  0
  2 43  1  0
 16 18  1  0
  4  5  1  0
 18 20  2  0
 20 13  1  0
 18 19  1  0
 16 17  1  0
 39 40  1  0
 13 12  1  0
 41 42  1  0
 12 11  1  0
 11 10  1  0
  9 10  1  0
 22 23  1  0
 43 44  1  0
  2  1  1  0
  9 53  1  1
 25 67  1  1
  6 50  1  6
  7 51  1  1
  8 52  1  0
 23 64  1  0
 23 65  1  0
 22 63  1  6
 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
 40 76  1  0
 41 77  1  1
 42 78  1  0
 29 68  1  0
 30 69  1  0
 38 74  1  0
 33 71  1  0
 32 70  1  0
 37 73  1  0
 35 72  1  0
 24 66  1  0
 14 58  1  0
 15 59  1  0
 20 62  1  0
 19 61  1  0
 17 60  1  0
 12 56  1  0
 12 57  1  0
 11 54  1  0
 11 55  1  0
M  END


  Mrv1652306192123463D          

 80 83  0  0  0  0            999 V2000
    2.6767    2.7554    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.4567    0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3300    2.3185    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    2.0176    0.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7720    0.7752    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -0.2132    1.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8787   -0.1566    2.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8912    0.7469    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.5608    2.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7106   -2.2129    3.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.8568    4.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9844   -2.1203    5.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9521   -1.0144    5.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.0776    6.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    1.1230    6.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.0826    5.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.1279    5.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.0111    4.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.0522    3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.0451    4.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -2.3893    1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -2.6375    0.7202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7362   -4.0762    1.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3417   -4.2461    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -1.5977    1.0783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0757   -1.6325    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -1.4555    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -1.3661    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.3841   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.1703   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -1.0746   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -1.5130   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.4212   -2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068   -0.8780   -3.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -0.7591   -4.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.4272   -3.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    0.1147   -5.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.5132   -2.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    3.1720    1.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5167    2.9794    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    3.3645    2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4456    4.5169    3.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    3.5625    2.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    3.5848    3.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    3.6994   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    2.8135    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    1.9766   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.4996    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.9532   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -0.0169    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    0.3036    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.7369    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -1.4744    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -2.4966    5.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.8115    4.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.1937    6.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -3.0779    5.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.1220    7.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.9671    7.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.9245    4.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.6161    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -1.8915    4.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -2.6027   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -4.7779    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -4.3575    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -3.7810    2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -1.8103    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.5076   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -1.0661    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -1.9380   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -1.7735   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640   -1.1002   -4.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.0797   -5.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -0.1269   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    4.0970    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    2.4238    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    2.5166    3.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    4.3849    3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    4.5450    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.1329    3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  9  7  1  0  0  0  0
 27 28  2  0  0  0  0
  7  6  1  0  0  0  0
  6 25  1  0  0  0  0
 31 38  2  0  0  0  0
 25 22  1  0  0  0  0
 38 36  1  0  0  0  0
 22 21  1  0  0  0  0
 36 34  2  0  0  0  0
 21  9  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  2  0  0  0  0
 32 31  1  0  0  0  0
 25 26  1  0  0  0  0
 36 37  1  0  0  0  0
  6  5  1  0  0  0  0
 34 35  1  0  0  0  0
 43 41  1  0  0  0  0
 23 24  1  0  0  0  0
 41 39  1  0  0  0  0
 39  4  1  0  0  0  0
 13 14  2  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  2  0  0  0  0
  2 43  1  0  0  0  0
 16 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  2  0  0  0  0
 20 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 39 40  1  0  0  0  0
 13 12  1  0  0  0  0
 41 42  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
 43 44  1  0  0  0  0
  2  1  1  0  0  0  0
  9 53  1  1  0  0  0
 25 67  1  1  0  0  0
  6 50  1  6  0  0  0
  7 51  1  1  0  0  0
  8 52  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 22 63  1  6  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
 40 76  1  0  0  0  0
 41 77  1  1  0  0  0
 42 78  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 38 74  1  0  0  0  0
 33 71  1  0  0  0  0
 32 70  1  0  0  0  0
 37 73  1  0  0  0  0
 35 72  1  0  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
 19 61  1  0  0  0  0
 17 60  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
M  END
> <DATABASE_ID>
NP0030418

> <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-PNBAMVBUSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.592

> <EXACT_MASS>
624.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.48987436628721

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    2.6767    2.7554    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.4567    0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5167    2.9794    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    3.3645    2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4456    4.5169    3.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2208    3.5848    3.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6701    1.9532   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -0.0169    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    0.3036    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.7369    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -1.4744    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -2.4966    5.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.8115    4.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4969   -3.0779    5.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1976   -1.8915    4.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -2.6027   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -4.7779    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -4.3575    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -3.7810    2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -1.8103    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.5076   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -1.0661    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -1.9380   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -1.7735   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640   -1.1002   -4.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.0797   -5.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -0.1269   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    4.0970    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    2.4238    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    2.5166    3.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    4.3849    3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    4.5450    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.1329    3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
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 11 55  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       2.677   2.755   0.145  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.435   2.457   0.979  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.330   2.318   0.067  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.904   2.018   0.729  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.772   0.775   1.419  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.764  -0.213   1.099  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.879  -0.157   2.159  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.891   0.747   1.658  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.456  -1.561   2.479  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.711  -2.213   3.507  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.129  -1.857   4.829  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.984  -2.120   5.812  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.952  -1.014   5.775  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.053   0.078   6.656  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.128   1.123   6.602  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.887   1.083   5.659  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.763   2.128   5.577  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.997   0.011   4.778  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.003   0.052   3.855  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.094  -1.045   4.839  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.470  -2.389   1.318  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.184  -2.638   0.720  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.736  -4.076   1.030  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.342  -4.246   2.388  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.107  -1.598   1.078  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.076  -1.633   0.067  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.194  -1.456   0.512  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.559  -1.366   1.674  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.083  -1.384  -0.663  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.397  -1.170  -0.492  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.366  -1.075  -1.592  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.683  -1.513  -1.369  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.655  -1.421  -2.372  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.307  -0.878  -3.601  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.208  -0.759  -4.622  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.009  -0.427  -3.825  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.677   0.115  -5.035  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.040  -0.513  -2.834  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.280   3.172   1.683  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.517   2.979   2.388  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.167   3.365   2.708  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.446   4.517   3.524  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.184   3.563   2.018  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.221   3.585   3.007  0.00  0.00           O+0
HETATM   45  H   UNK     0       2.564   3.699  -0.400  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.575   2.813   0.766  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.826   1.977  -0.610  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.608   1.500   1.484  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.670   1.953  -0.051  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.162  -0.017   0.094  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.497   0.304   3.076  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.630   0.737   2.296  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.503  -1.474   2.793  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.982  -2.497   5.081  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.456  -0.812   4.878  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.387  -2.194   6.830  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.497  -3.078   5.592  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.852   0.122   7.392  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.205   1.967   7.280  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.321   1.925   4.796  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.819  -0.616   3.156  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.198  -1.892   4.166  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.362  -2.603  -0.362  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.554  -4.778   0.838  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.885  -4.357   0.402  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.007  -3.781   2.936  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.677  -1.810   2.060  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.628  -1.508  -1.637  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.808  -1.066   0.511  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.963  -1.938  -0.406  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.662  -1.774  -2.172  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.064  -1.100  -4.311  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.505   0.080  -5.554  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.047  -0.127  -3.040  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.395   4.097   1.104  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.093   2.424   1.824  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.130   2.517   3.398  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.366   4.385   3.829  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.191   4.545   1.529  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.863   4.133   3.737  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    6    4                                                       
CONECT    6    7   25    5   50                                             
CONECT    7    8    9    6   51                                             
CONECT    8    7   52                                                       
CONECT    9    7   21   10   53                                             
CONECT   10   11    9                                                       
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   22    9                                                       
CONECT   22   25   21   23   63                                             
CONECT   23   24   22   64   65                                             
CONECT   24   23   66                                                       
CONECT   25    6   22   26   67                                             
CONECT   26   27   25                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   68                                                  
CONECT   30   29   31   69                                                  
CONECT   31   30   38   32                                                  
CONECT   32   33   31   70                                                  
CONECT   33   34   32   71                                                  
CONECT   34   36   33   35                                                  
CONECT   35   34   72                                                       
CONECT   36   38   34   37                                                  
CONECT   37   36   73                                                       
CONECT   38   31   36   74                                                  
CONECT   39   41    4   40   75                                             
CONECT   40   39   76                                                       
CONECT   41   43   39   42   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
    2.6767    2.7554    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.4567    0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3300    2.3185    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    2.0176    0.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7720    0.7752    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -0.2132    1.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8787   -0.1566    2.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8912    0.7469    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.5608    2.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7106   -2.2129    3.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -1.8568    4.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -2.1203    5.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -1.0144    5.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.0776    6.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    1.1230    6.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.0826    5.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.1279    5.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.0111    4.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.0522    3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.0451    4.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -2.3893    1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -2.6375    0.7202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7362   -4.0762    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -4.2461    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -1.5977    1.0783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0757   -1.6325    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -1.4555    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -1.3661    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.3841   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.1703   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -1.0746   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -1.5130   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.4212   -2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068   -0.8780   -3.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -0.7591   -4.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.4272   -3.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    0.1147   -5.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.5132   -2.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    3.1720    1.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5167    2.9794    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    3.3645    2.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4456    4.5169    3.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    3.5625    2.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    3.5848    3.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    3.6994   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    2.8135    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    1.9766   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.4996    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.9532   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -0.0169    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    0.3036    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.7369    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -1.4744    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -2.4966    5.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.8115    4.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.1937    6.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -3.0779    5.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.1220    7.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.9671    7.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.9245    4.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.6161    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -1.8915    4.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -2.6027   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -4.7779    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -4.3575    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -3.7810    2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -1.8103    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.5076   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -1.0661    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -1.9380   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -1.7735   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640   -1.1002   -4.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.0797   -5.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -0.1269   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    4.0970    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    2.4238    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    2.5166    3.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    4.3849    3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    4.5450    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    4.1329    3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 26 27  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
  9  7  1  0
 27 28  2  0
  7  6  1  0
  6 25  1  0
 31 38  2  0
 25 22  1  0
 38 36  1  0
 22 21  1  0
 36 34  2  0
 21  9  1  0
 34 33  1  0
 33 32  2  0
 32 31  1  0
 25 26  1  0
 36 37  1  0
  6  5  1  0
 34 35  1  0
 43 41  1  0
 23 24  1  0
 41 39  1  0
 39  4  1  0
 13 14  2  0
  4  3  1  0
 14 15  1  0
  3  2  1  0
 15 16  2  0
  2 43  1  0
 16 18  1  0
  4  5  1  0
 18 20  2  0
 20 13  1  0
 18 19  1  0
 16 17  1  0
 39 40  1  0
 13 12  1  0
 41 42  1  0
 12 11  1  0
 11 10  1  0
  9 10  1  0
 22 23  1  0
 43 44  1  0
  2  1  1  0
  9 53  1  1
 25 67  1  1
  6 50  1  6
  7 51  1  1
  8 52  1  0
 23 64  1  0
 23 65  1  0
 22 63  1  6
 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
 40 76  1  0
 41 77  1  1
 42 78  1  0
 29 68  1  0
 30 69  1  0
 38 74  1  0
 33 71  1  0
 32 70  1  0
 37 73  1  0
 35 72  1  0
 24 66  1  0
 14 58  1  0
 15 59  1  0
 20 62  1  0
 19 61  1  0
 17 60  1  0
 12 56  1  0
 12 57  1  0
 11 54  1  0
 11 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₅

Average Mass

624.5920 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,3S,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

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

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-PNBAMVBUSA-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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abeliophyllum distichum Nakai	Plant	KNApSAcK
Acanthus ebracteatus	Plant	KNApSAcK
Acanthus ilicifolius	Plant	KNApSAcK
Aeschynanthus bracteatus	Plant	KNApSAcK
Asystasia intrusa	Plant	KNApSAcK
Barleria lupulina	Plant	KNApSAcK
Barleria prionitis	Plant	KNApSAcK
Barleria strigosa	Plant	KNApSAcK
Barnettia kerrii	Plant	KNApSAcK
Buddleja cordata	Plant	KNApSAcK
Buddleja globosa	Plant	KNApSAcK
Buddleja globose	Plant	KNApSAcK
Buddleja officinalis	Plant	KNApSAcK
Callicarpa formosana	Plant	KNApSAcK
Camptoloma lyperiiflorum (Vatke) Hillard	Plant	KNApSAcK
Chelone obliqua	Plant	KNApSAcK
Cistanche deserticola	Plant	KNApSAcK
Cistanche salsa	Plant	KNApSAcK
Conandron ramoidioides	Plant	KNApSAcK
Dolichandrone serrulata	Plant	KNApSAcK
Ellisiophyllum pinnatum (Wall.ex.Benth.)	Plant	KNApSAcK
Fernandoa adenophylla	Plant	KNApSAcK
Firmiana simplex	Plant	KNApSAcK
Fontanesia fortunei Carr.	Plant	KNApSAcK
Fontanesia phillyreoides Labill.	Plant	KNApSAcK
Forsythia japonica Makino	Plant	KNApSAcK
Forsythia koreana (Rehd.) Nakai	Plant	KNApSAcK
Forsythia spp.	Plant	KNApSAcK
Forsythia viridissima Lindl.	Plant	KNApSAcK
Fraxinus americana	Plant	KNApSAcK
Fraxinus americana L.	Plant	KNApSAcK
Fraxinus excelsior L.	Plant	KNApSAcK
Fraxinus griffithii C.B.Clarke	Plant	KNApSAcK
Fraxinus malacophylla Hemsl.	Plant	KNApSAcK
Fraxinus ornus L.	Plant	KNApSAcK
Fraxinus oxycarba	Plant	KNApSAcK
Fraxinus oxycarpa Willd.	Plant	KNApSAcK
Fraxinus uhdei (Wenzig) Lingelsh.	Plant	KNApSAcK
Galeobdolon chinense	-	KNApSAcK
Globularia davisiana	Plant	KNApSAcK
Globularia trichosantha	Plant	KNApSAcK
Harpagophytum procumbens	Plant	KNApSAcK
Jasminum amplexicaule Buch.-Ham.	Plant	KNApSAcK
Jasminum mesnyi Hance	Plant	KNApSAcK
Jasminum nudiflorum	Plant	KNApSAcK
Jasminum polyanthum Franch.	Plant	KNApSAcK
Kigelia africana	Plant	KNApSAcK
Lamium garganicum	Plant	KNApSAcK
Lamium purpureum L.	Plant	KNApSAcK
Lantana sp.	Plant	KNApSAcK
Leucosceptrum japonicum	Plant	KNApSAcK
Ligustrum obtusifolium Sieb.et Zucc.	Plant	KNApSAcK
Ligustrum robustum	Plant	KNApSAcK
Lippia alba	Plant	KNApSAcK
Lippia dulcis TREV.	Plant	KNApSAcK
Lysionotus pauciflorus	Plant	KNApSAcK
Magnolia officinalis	Plant	KNApSAcK
Markhamia lutea	Plant	KNApSAcK
Markhamia stipulata	Plant	KNApSAcK
Marrubium vulgare	Plant	KNApSAcK
Myoporum bontioides	Plant	KNApSAcK
Newbouldia laevis	Plant	KNApSAcK
Olea europaea	Plant	KNApSAcK
Orobanche coerulescens	Plant	KNApSAcK
Orobanche rapum	Plant	KNApSAcK
Osmanthus fragrans (Thunb.) Lour.	Plant	KNApSAcK
Osmanthus heterophyllus	Plant	KNApSAcK
Paulownia tomentosa	Plant	KNApSAcK
Pedicularis condensata	Plant	KNApSAcK
Pedicularis muscicola	Plant	KNApSAcK
Pedicularis nordmanniana	Plant	KNApSAcK
Pedicularis resupinata oppositifolia	Plant	KNApSAcK
Pedicularis sibthorpii	Plant	KNApSAcK
Pedicularis wilhelmsiana	Plant	KNApSAcK
Pentemon gentianoides HBK	-	KNApSAcK
Phlomis anisodonta	Plant	KNApSAcK
Phlomis bruguieri	Plant	KNApSAcK
Phlomis brunneogaleata	Plant	KNApSAcK
Phlomis caucasica	Plant	KNApSAcK
Phlomis grandiflora var. grandiflora	Plant	KNApSAcK
Phlomis lanceolata	Plant	KNApSAcK
Pithecotenium crucigerum (L.) A.H Gentry	-	KNApSAcK
Plantago afra	Plant	KNApSAcK
Plantago alpina	Plant	KNApSAcK
Plantago altissima	Plant	KNApSAcK
Plantago arborescens	Plant	KNApSAcK
Plantago arenaria	Plant	KNApSAcK
Plantago asiatica	Plant	KNApSAcK
Plantago australis	Plant	KNApSAcK
Plantago bellardi	Plant	KNApSAcK
Plantago bellardii	Plant	KNApSAcK
Plantago cretica	Plant	KNApSAcK
Plantago hookeriana	Plant	KNApSAcK
Plantago lagopus	Plant	KNApSAcK
Plantago lanceolata	Plant	KNApSAcK
Plantago lundborgii	Plant	KNApSAcK
Plantago major	Plant	KNApSAcK
Plantago myosuros	Plant	KNApSAcK
Plantago nivalis	Plant	KNApSAcK
Plantago ovata	Plant	KNApSAcK
Plantago patagonica	Plant	KNApSAcK
Plantago raoulii	Plant	KNApSAcK
Plantago sempervirens	Plant	KNApSAcK
Plantago stauntonii	Plant	KNApSAcK
Plantago subspathulata	Plant	KNApSAcK
Plantago subulata	Plant	KNApSAcK
Plantago uniflora	Plant	KNApSAcK
Plantago webbii	Plant	KNApSAcK
Prostanthera melissifolia	Plant	KNApSAcK
Rehmannia glutinosa	Plant	KNApSAcK
Rogeria adenophylla	LOTUS Database	35616633
Scrophularia amplexicaulis	Plant	KNApSAcK
Scrophularia auriculata	Plant	KNApSAcK
Scrophularia canina	Plant	KNApSAcK
Scrophularia dentata	Plant	KNApSAcK
Scrophularia ningpoensis	Plant	KNApSAcK
Scrophularia nodosa L.	Plant	KNApSAcK
Scrophularia scopolii	Plant	KNApSAcK
Scrophularia scorodonia	JEOL database	Galindez, J. S., et al, Magn. Reson. Chem. 38, 688 (2000)
Scrophularia striata	Plant	KNApSAcK
Sibthorpia africana L.	Plant	KNApSAcK
Sibthorpia europea L.	Plant	KNApSAcK
Stachys lanata	Plant	KNApSAcK
Strobilanthes crispus	Plant	KNApSAcK
Strobilanthes cusia	-	KNApSAcK
Strobilanthes cusia BREMEK	Plant	KNApSAcK
Syringa reticulata (Blume) Hara	Plant	KNApSAcK
Syringa vulgaris L.	Plant	KNApSAcK
Verbascum mallophorum	Plant	KNApSAcK
Verbascum phlomoides	Plant	KNApSAcK
Verbascum sinuatum	Plant	KNApSAcK
Verbascum wiedemannianum	Plant	KNApSAcK
Verbena bonariensis	Plant	KNApSAcK
Verbena brasiliensis	Plant	KNApSAcK
Verbena littoralis	Plant	KNApSAcK
Verbena officinalis	Plant	KNApSAcK
Verbenoxylum reitzii	Plant	KNApSAcK
Veronica austriaca L.	Plant	KNApSAcK
Veronica didyma	Plant	KNApSAcK
Veronica montana	Plant	KNApSAcK
Veronica persica	Plant	KNApSAcK
Veronica spuria	Plant	KNApSAcK
Volkameria inermis	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

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	60.49 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

Not Available

References

General References

Galindez, J. S., et al. (2000). Galindez, J. S., et al, Magn. Reson. Chem. 38, 688 (2000). Mag. Reson. Chem..

Showing NP-Card for acteoside (verbascoside) (NP0030418)

MOL for NP0030418 (acteoside (verbascoside))

3D MOL for NP0030418 (acteoside (verbascoside))

3D SDF for NP0030418 (acteoside (verbascoside))

3D-SDF for NP0030418 (acteoside (verbascoside))

PDB for NP0030418 (acteoside (verbascoside))

3D PDB for NP0030418 (acteoside (verbascoside))

SMILES for NP0030418 (acteoside (verbascoside))

INCHI for NP0030418 (acteoside (verbascoside))

Structure for NP0030418 (acteoside (verbascoside))

3D Structure for NP0030418 (acteoside (verbascoside))