Summary

IMPPAT Phytochemical identifier: IMPHY009726

Phytochemical name: Nimbilin

Synonymous chemical names:
nimbilin

External chemical identifiers:
CID:6442484

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Chemical structure information

SMILES:
C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C1(C)C1CC(O)OC4C(=C(C)C(C4)c4ccoc4)C1(C)C(C3OC2)OC(=O)/C=C/c1ccccc1)C)C

InChI:
InChI=1S/C42H50O10/c1-8-23(2)39(46)51-32-20-31(49-25(4)43)40(5)22-48-36-37(40)41(32,6)30-19-34(45)50-29-18-28(27-16-17-47-21-27)24(3)35(29)42(30,7)38(36)52-33(44)15-14-26-12-10-9-11-13-26/h8-17,21,28-32,34,36-38,45H,18-20,22H2,1-7H3/b15-14+,23-8+

InChIKey:
NTNUMTAFBRLDAX-RJYQGEKKSA-N

DeepSMILES:
C/C=C/C=O)OCCCOC=O)C)))CCC6C)CCCO)OCC=CC)CC5)cccoc5)))))))C7C)CC%11OC%14)))OC=O)/C=C/cccccc6))))))))))))))))))))C)))))))C

Functional groups:
C/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: 3

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Chemical structure download