Summary

IMPPAT Phytochemical identifier: IMPHY002557

Phytochemical name: Nimbolicin

Synonymous chemical names:
nimbolicin

External chemical identifiers:
CID:14563366

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Chemical structure information

SMILES:
OC1OC2CC(C(=C2C2(C(C1)C1(C)C(OC(=O)C(=C)C)CC(C3(C1C(C2OC(=O)/C=C/c1ccccc1)OC3)C)OC(=O)C)C)C)c1ccoc1

InChI:
InChI=1S/C41H48O10/c1-22(2)38(45)50-31-19-30(48-24(4)42)39(5)21-47-35-36(39)40(31,6)29-18-33(44)49-28-17-27(26-15-16-46-20-26)23(3)34(28)41(29,7)37(35)51-32(43)14-13-25-11-9-8-10-12-25/h8-16,20,27-31,33,35-37,44H,1,17-19,21H2,2-7H3/b14-13+

InChIKey:
KGJBTXSQLRRSAE-BUHFOSPRSA-N

DeepSMILES:
OCOCCCC=C5CCC%10)CC)COC=O)C=C)C))))CCCC6CC%10OC=O)/C=C/cccccc6)))))))))))OC5))))C))OC=O)C))))))))C)))C))cccoc5

Functional groups:
C=C(C)C(=O)OC, CC(C)=C(C)C, COC, COC(C)=O, COC(C)O, c/C=C/C(=O)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCOC5CC(c6ccoc6)C=C5C41)C32

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C2OCC3CCCC(C4CCOC5CC(C6CCOC6)CC5C41)C32

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C2CCC3CCCC(C4CCCC5CC(C6CCCC6)CC5C41)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.899

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Chemical structure download