Summary

IMPPAT Phytochemical identifier: IMPHY003052

Phytochemical name: Ginseng

Synonymous chemical names:
prosapogenin

External chemical identifiers:
CID:420552, ChEMBL:CHEMBL1970059

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Chemical structure information

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

InChI:
InChI=1S/C42H66O17/c1-37(2)10-11-41(36(55)59-34-31(52)29(50)27(48)23(17-44)57-34)12-13-42(18-45)19(20(41)14-37)6-7-24-38(3)15-21(46)32(53)40(5,25(38)8-9-39(24,42)4)35(54)58-33-30(51)28(49)26(47)22(16-43)56-33/h6,20-34,43-53H,7-18H2,1-5H3

InChIKey:
YDQIRODFTJGGMP-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4(C(=O)OC5CCCCO5)CCCCC4C3=CCC12

Scaffold Graph/Node level:
OC(OC1CCCCO1)C1CCCC2C1CCC1C2CCC2C1CCC1(C(O)OC3CCCCO3)CCCCC21

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCC2C1CCC1C2CCC2C1CCC1(C(C)CC3CCCCC3)CCCCC21

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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: 2.35

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Chemical structure download