NP-MRD: Showing NP-Card for Roseoside (NP0139238)

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Record Information

Version

1.0

Created at

2022-06-29 19:45:23 UTC

Updated at

2022-06-29 19:45:23 UTC

NP-MRD ID

NP0139238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roseoside

Description

Roseoside is found in Alangium platanifolium, Antidesma membranaceum, Astragalus complanatus, Baccharis dracunculifolia, Betula pendula, Brachystemma calycinum, Psydrax subcordata, Cistus laurifolius, Clerodendrum indicum, Codonopsis clematidea, Conyza aegyptiaca, Crocus sativus, Croton insularis, Cydonia oblonga, Elaeocarpus japonicus, Epimedium grandiflorum, Eriobotrya japonica, Euphorbia maculata, Hemerocallis fulva, Isatis tinctoria, Juniperus phoenicea, Ligusticum lucidum, Litsea glutinosa, Macaranga tanarius, Mallotus peltatus, Malus domestica, Malus sylvestris, Melaleuca quinquenervia, Morus alba, Ophiorrhiza liukiuensis, Oreocnide rubescens, Persicaria hydropiper, Picris hieracioides, Pinus sylvestris, Prunus domestica, Prunus ssiori, Pyracantha coccinea, Ruellia patula, Ruellia tuberosa, Salvia nemorosa, Thujopsis dolabrata, Trachelospermum jasminoides, Tribulus parvispinus, Trifolium alexandrinum, Vitis vinifera and Wahlenbergia marginata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221452D          

 27 28  0  0  1  0            999 V2000
    0.3272   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -3.6159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4891   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -1.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2637   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2139   -0.0026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6012    0.7259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1640    1.4255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3395    1.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9522    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    0.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 17 22  1  6  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
  8 25  1  6  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.6016    1.0785   -1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    0.9290   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    0.9249    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856    0.7792    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548    1.1354    2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    0.2164    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -0.3442    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.5206    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.8030    2.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7862    0.5029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5218    1.9542    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    0.5497   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.2725   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -0.4306   -1.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1441   -0.2642   -3.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    0.5003   -1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -0.1103   -0.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1869    0.2393    0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -0.1892    1.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9349    1.0141    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.5843    2.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -1.0173    0.8315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8763   -2.3738    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -0.6311   -0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8459   -0.1458   -0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    0.2961   -1.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4991    0.1302   -2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    0.1364   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    1.3783   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    1.9009   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203    1.0234   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.9883    3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.6270    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2936   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -2.3915    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -1.9336    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -0.0314    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -1.6848    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -1.1537    3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    2.7371    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.0878    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.8275   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -1.4447   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    0.4651   -3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    0.1504   -3.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -1.2259   -3.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.2177   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -0.7972    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    1.5122    2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    1.7721    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.9981    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -0.9573    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.4828    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -1.5720   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    0.1044   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    1.3372   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    1.0338   -2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  1  1
 10  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 26 17  1  0
  7 10  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 14 43  1  6
 17 47  1  1
 19 48  1  1
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  1
 23 53  1  0
 24 54  1  6
 25 55  1  0
 26 56  1  6
 27 57  1  0
 13 42  1  0
 12 41  1  0
 11 40  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
M  END


  Mrv1652306292221452D          

 27 28  0  0  1  0            999 V2000
    0.3272   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -3.6159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4891   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -1.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2637   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2139   -0.0026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6012    0.7259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1640    1.4255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3395    1.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9522    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    0.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 17 22  1  6  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
  8 25  1  6  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1

> <INCHI_KEY>
SWYRVCGNMNAFEK-MHXFFUGFSA-N

> <FORMULA>
C19H30O8

> <MOLECULAR_WEIGHT>
386.441

> <EXACT_MASS>
386.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49962071292672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.3518366106666663

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.017420338021633

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183449896937358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947405

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
97.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.611  -6.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.723  -7.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.723  -9.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.057  -9.830   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.057 -11.370   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.390  -9.060   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.390  -7.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.057  -6.750   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.780  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.964  -4.084   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.687  -2.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.226  -2.671   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.870  -1.418   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.593  -0.059   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.133  -0.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.856   1.355   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.039   2.661   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.500   2.607   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.777   1.247   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.684   3.913   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.407   5.273   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.762   4.021   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.395   1.409   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.949  -1.311   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.929  -7.466   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.206  -6.214   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   26   27                                             
CONECT    8    7    2    9   25                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   16                                                            
CONECT   24   15                                                            
CONECT   25    8                                                            
CONECT   26    7                                                            
CONECT   27    7                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀O₈

Average Mass

386.4410 Da

Monoisotopic Mass

386.19407 Da

IUPAC Name

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

Traditional Name

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1

InChI Key

SWYRVCGNMNAFEK-MHXFFUGFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alangium platanifolium	LOTUS Database	35616633
Antidesma membranaceum	LOTUS Database	35616633
Astragalus complanatus	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Betula pendula	LOTUS Database	35616633
Brachystemma calycinum	LOTUS Database	35616633
Canthium subcordatum	LOTUS Database	35616633
Cistus laurifolius	LOTUS Database	35616633
Clerodendrum indicum	LOTUS Database	35616633
Codonopsis clematidea	LOTUS Database	35616633
Conyza aegyptiaca	LOTUS Database	35616633
Crocus sativus	LOTUS Database	35616633
Croton insularis	LOTUS Database	35616633
Cydonia oblonga	LOTUS Database	35616633
Elaeocarpus japonicus	LOTUS Database	35616633
Epimedium grandiflorum	LOTUS Database	35616633
Eriobotrya japonica	LOTUS Database	35616633
Euphorbia maculata	LOTUS Database	35616633
Hemerocallis fulva	LOTUS Database	35616633
Isatis tinctoria	LOTUS Database	35616633
Juniperus phoenicea	LOTUS Database	35616633
Ligusticum lucidum	LOTUS Database	35616633
Litsea glutinosa	LOTUS Database	35616633
Macaranga tanarius	LOTUS Database	35616633
Mallotus peltatus	LOTUS Database	35616633
Malus domestica	LOTUS Database	35616633
Malus sylvestris	LOTUS Database	35616633
Melaleuca quinquenervia	LOTUS Database	35616633
Morus alba	LOTUS Database	35616633
Ophiorrhiza liukiuensis	LOTUS Database	35616633
Oreocnide rubescens	LOTUS Database	35616633
Persicaria hydropiper	LOTUS Database	35616633
Picris hieracioides	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Prunus domestica	LOTUS Database	35616633
Prunus ssiori	LOTUS Database	35616633
Pyracantha coccinea	LOTUS Database	35616633
Ruellia patula	LOTUS Database	35616633
Ruellia tuberosa	LOTUS Database	35616633
Salvia nemorosa	LOTUS Database	35616633
Thujopsis dolabrata	LOTUS Database	35616633
Trachelospermum jasminoides	LOTUS Database	35616633
Tribulus parvispinus	LOTUS Database	35616633
Trifolium alexandrinum	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Wahlenbergia marginata	LOTUS Database	35616633

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	-0.3	ALOGPS
logP	-0.35	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.34 m³·mol⁻¹	ChemAxon
Polarizability	40.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Roseoside (NP0139238)

MOL for NP0139238 (Roseoside)

3D MOL for NP0139238 (Roseoside)

3D SDF for NP0139238 (Roseoside)

3D-SDF for NP0139238 (Roseoside)

PDB for NP0139238 (Roseoside)

3D PDB for NP0139238 (Roseoside)

SMILES for NP0139238 (Roseoside)

INCHI for NP0139238 (Roseoside)

Structure for NP0139238 (Roseoside)

3D Structure for NP0139238 (Roseoside)