Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012420

Phytochemical name: Medicoside G

Synonymous chemical names:
Medicoside G, medicoside g

External chemical identifiers:
CID:CID_495195

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Chemical structure information

SMILES:
OCC1OC(OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CC(C(C4(C)C(=O)O)OC4OC(CO)C(C(C4O)O)O)O)C3CC(CC2)(C)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53)

InChIKey:
LFWLYNKBYSIXAH-UHFFFAOYSA-N

DeepSMILES:
OCCOCOC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C=O)O)))OCOCCO))CCC6O))O))O)))))))O)))))))))))C6CCCC%10))C)C)))))C)))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.423

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Chemical structure download