Summary

IMPPAT Phytochemical identifier: IMPHY000583

Phytochemical name: Asiaticoside

Synonymous chemical names:
asiaticoside

External chemical identifiers:
CID:108062, SureChEMBL:SCHEMBL664796, MolPort-005-933-145

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Chemical structure information

SMILES:
OCC1OC(OCC2OC(OC(=O)C34CCC(C(C4C4=CCC5C(C4(CC3)C)(C)CCC3C5(C)CC(C(C3(C)CO)O)O)C)C)C(C(C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O

InChI:
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3

InChIKey:
WYQVAPGDARQUBT-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCOC=O)CCCCCC6C=CCCCC6CC%14))C))C)CCCC6C)CCCC6C)CO)))O))O)))))))))))))C))C)))))))CCC6O))O))O)))))))CCC6OCOCC)CCC6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.605

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Chemical structure download