Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005395

Phytochemical name: Lupeoside

Synonymous chemical names:
lupeoside

External chemical identifiers:
CID:CID_131752586, ChEBI:CHEBI:176298

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC2(C3C(CC2)C(=C)C)C)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)O

InChI:
InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3

InChIKey:
VTDZILAWJJXPEL-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6C)C))CCCC6CCCC6C)CCCC6CCC5))C=C)C))))C)))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)CC2)CC1

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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: Lupane triterpenoids

NP-Likeness score: 2.802

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Chemical structure download