Summary

IMPPAT Phytochemical identifier: IMPHY006231

Phytochemical name: Nimbolin B

Synonymous chemical names:
nimbolin b

External chemical identifiers:
CID:6443005

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Chemical structure information

SMILES:
O=C(OC1C2OCC3(C2C(C2C1(C)C1=C(C)C(CC1OC(C2)O)c1cocc1)(C)C(CC3OC(=O)C)OC(=O)C)C)/C=C/c1ccccc1

InChI:
InChI=1S/C39H46O10/c1-21-26(25-14-15-44-19-25)16-27-33(21)39(6)28(17-32(43)48-27)38(5)30(47-23(3)41)18-29(46-22(2)40)37(4)20-45-34(35(37)38)36(39)49-31(42)13-12-24-10-8-7-9-11-24/h7-15,19,26-30,32,34-36,43H,16-18,20H2,1-6H3/b13-12+

InChIKey:
YVGHEOPJZLXYKH-OUKQBFOZSA-N

DeepSMILES:
O=COCCOCCC5CCC9C)C=CC)CCC5OCC%10)O)))))ccocc5))))))))))C)CCC6OC=O)C)))))OC=O)C))))))C)))))))/C=C/cccccc6

Functional groups:
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: 2.775

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Chemical structure download