Summary

IMPPAT Phytochemical identifier: IMPHY000008

Phytochemical name: Marsdenoside F

Synonymous chemical names:
11alpha,12beta-di-o-acetyltenacigenin b

External chemical identifiers:
CID:11343196, ZINC:ZINC000252479733, MolPort-039-052-677

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Chemical structure information

SMILES:
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C

InChI:
InChI=1S/C39H60O14/c1-18(40)25-12-15-39-37(25,7)34(50-22(5)42)32(49-21(4)41)33-36(6)13-11-24(16-23(36)10-14-38(33,39)53-39)51-27-17-26(45-8)30(20(3)47-27)52-35-29(44)31(46-9)28(43)19(2)48-35/h19-20,23-35,43-44H,10-17H2,1-9H3/t19-,20-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1

InChIKey:
BLRABBHSPXPECV-IYNXUUSNSA-N

DeepSMILES:
CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)C)))[C@@H]OC=O)C)))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[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: 2.768

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Chemical structure download