Summary

IMPPAT Phytochemical identifier: IMPHY002206

Phytochemical name: Marsdenoside D

Synonymous chemical names:
marsdenoside d

External chemical identifiers:
CID:101743839

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Chemical structure information

SMILES:
CCC(C(=O)O[C@@H]1[C@@H](O)[C@@H]2[C@@]3(C)CC[C@@H](C[C@@H]3CC[C@]32[C@@]2([C@@]1(C)[C@@H](CC2)C(=O)C)O3)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C

InChI:
InChI=1S/C40H64O13/c1-10-19(2)35(45)52-34-30(44)33-37(6)14-12-24(17-23(37)11-15-39(33)40(53-39)16-13-25(20(3)41)38(34,40)7)50-27-18-26(46-8)31(22(5)48-27)51-36-29(43)32(47-9)28(42)21(4)49-36/h19,21-34,36,42-44H,10-18H2,1-9H3/t19?,21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34-,36+,37+,38+,39+,40-/m1/s1

InChIKey:
CIPJAECZXQZUDT-UFKYZMLUSA-N

DeepSMILES:
CCCC=O)O[C@@H][C@@H]O)[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@@]%10[C@@][C@@]%14C)[C@@H]CC5))C=O)C))))O3)))))))O[C@H]C[C@@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.724

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Chemical structure download