Summary

IMPPAT Phytochemical identifier: IMPHY008412

Phytochemical name: Limbonin

Synonymous chemical names:
limbonin

External chemical identifiers:
CID:102276189

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Chemical structure information

SMILES:
CO/C=C(/C1OC(=O)C=C2C1(C)CCC1C2(C)C(O)C2C3C1(C)C(OC(=O)/C(=C/C)/C)CC(C3(CO2)CO)OC(=O)C)CC(C(=O)O)O

InChI:
InChI=1S/C35H48O13/c1-8-17(2)31(43)47-23-13-24(46-18(3)37)35(15-36)16-45-26-27(35)34(23,6)21-9-10-32(4)22(33(21,5)28(26)40)12-25(39)48-29(32)19(14-44-7)11-20(38)30(41)42/h8,12,14,20-21,23-24,26-29,36,38,40H,9-11,13,15-16H2,1-7H3,(H,41,42)/b17-8+,19-14+

InChIKey:
AQPWEMLFCKNXBK-VCULSHAWSA-N

DeepSMILES:
CO/C=C/COC=O)C=CC6C)CCCC6C)CO)CCC6C)COC=O)/C=C/C))/C))))CCC6CO9))CO)))OC=O)C))))))))))))))))))))CCC=O)O))O

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)O, CC1=CC(=O)OCC1, CO, CO/C=C(/C)C, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC3C2CC2OCC4CCCC3C42)CO1

Scaffold Graph/Node level:
OC1CC2C(CCC3C2CC2OCC4CCCC3C42)CO1

Scaffold Graph level:
CC1CCC2CCC3C(CC4CCC5CCCC3C54)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.965

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Chemical structure download