Summary

IMPPAT Phytochemical identifier: IMPHY002567

Phytochemical name: Medicoside C

Synonymous chemical names:
medicoside c

External chemical identifiers:
CID:14779979

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Chemical structure information

SMILES:
OCC1OC(OC2C(OCC(C2O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)OC1OCC(C(C1O)O)O

InChI:
InChI=1S/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-38-35(31(52)25(50)20-59-38)63-39-36(33(54)32(53)26(18-47)60-39)62-37-34(55)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)

InChIKey:
NMFXQSHZSKXLRM-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCC6O))O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))CCC6O))O))OCOCCCC6O))O))O

Functional groups:
CC(=O)O, CC=C(C)C, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.564

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Chemical structure download