Summary

IMPPAT Phytochemical identifier: IMPHY000002

Phytochemical name: Marsdenoside C

Synonymous chemical names:
marsdenoside c

External chemical identifiers:
CID:11320433

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Chemical structure information

SMILES:
CCC(C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](CC[C@@]32[C@]2([C@H]1[C@@]1(C)CC[C@@H](C[C@@H]1CC2)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)O3)C(=O)C)C

InChI:
InChI=1S/C47H68O14/c1-10-24(2)41(51)58-38-39-44(6)19-17-30(57-33-23-32(53-8)36(27(5)55-33)59-43-35(50)37(54-9)34(49)26(4)56-43)22-29(44)16-20-46(39)47(61-46)21-18-31(25(3)48)45(47,7)40(38)60-42(52)28-14-12-11-13-15-28/h11-15,24,26-27,29-40,43,49-50H,10,16-23H2,1-9H3/t24?,26-,27-,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1

InChIKey:
ZJAGLJQBUBRVHX-BDGQZRFKSA-N

DeepSMILES:
CCCC=O)O[C@@H][C@@H]OC=O)cccccc6))))))))[C@]C)[C@@H]CC[C@]5[C@][C@H]9[C@@]C)CC[C@@H]C[C@@H]6CC%10))))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))))))))))))))))O3)))))C=O)C))))))))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, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC23OC32CCCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC23OC32CCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2C3CCC(CC4CCC(CC5CCCCC5)CC4)CC3CCC23CC32CCCC12)C1CCCCC1

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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: 2.438

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Chemical structure download