Summary

IMPPAT Phytochemical identifier: IMPHY002770

Phytochemical name: Javanicin

Synonymous chemical names:
javanicin

External chemical identifiers:
CID:10149, ChEMBL:CHEMBL1224810

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)c(O)c(c(c2O)C)CC(=O)C

InChI:
InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3

InChIKey:
UHPMCKVQTMMPCG-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cO)ccc6O))C))CC=O)C

Functional groups:
CC(C)=O, COC1=CC(=O)ccC1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.955

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Chemical structure download