Summary

IMPPAT Phytochemical identifier: IMPHY009458

Phytochemical name: Caesalpin J

Synonymous chemical names:
caesalpin j, caesalpin j;p

External chemical identifiers:
CID:127260

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Chemical structure information

SMILES:
COC1C2(O)COC3=CC(=O)C=CC13c1c(C2)cc(c(c1)O)O

InChI:
InChI=1S/C17H16O6/c1-22-15-16(21)7-9-4-12(19)13(20)6-11(9)17(15)3-2-10(18)5-14(17)23-8-16/h2-6,15,19-21H,7-8H2,1H3

InChIKey:
GUHDLXNWTKIBDJ-UHFFFAOYSA-N

DeepSMILES:
COCCO)COC=CC=O)C=CC%106ccC%12)cccc6)O))O

Functional groups:
CO, COC, COC1=CC(=O)C=CC1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23CC(COC2=C1)Cc1ccccc13

Scaffold Graph/Node level:
OC1CCC23CC(COC2C1)CC1CCCCC13

Scaffold Graph level:
CC1CCC23CC(CCC2C1)CC1CCCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Tetralins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 2.769

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Chemical structure download