Summary

IMPPAT Phytochemical identifier: IMPHY013683

Phytochemical name: Lucyoside J

Synonymous chemical names:
lucyoside j

External chemical identifiers:
CID:131751191

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2(C)C=O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)C(C2)O)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C42H66O15/c1-37(2)15-21-20-7-8-25-38(3)11-10-27(56-34-32(51)30(49)28(47)22(17-43)54-34)39(4,19-45)24(38)9-12-41(25,6)40(20,5)13-14-42(21,16-26(37)46)36(53)57-35-33(52)31(50)29(48)23(18-44)55-35/h7,19,21-35,43-44,46-52H,8-18H2,1-6H3

InChIKey:
PMVQXJMFSBPEIC-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6C)C=O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)O)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C))))))CCC6O))O))O

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

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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: 2.608

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Chemical structure download