Summary

IMPPAT Phytochemical identifier: IMPHY014214

Phytochemical name: Ventiloquinone J

Synonymous chemical names:
ventiloquinone j

External chemical identifiers:
CID:11290102, ZINC:ZINC000014827909

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)c(OC)c1c(c2O)[C@@H](C)O[C@H](C1)C

InChI:
InChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)16(20)13-10(18)6-11(21-3)15(19)14(13)17(9)22-4/h6-8,20H,5H2,1-4H3/t7-,8+/m0/s1

InChIKey:
JEECYYPCVSQTBX-JGVFFNPUSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cOC))ccc6O))[C@@H]C)O[C@H]C6)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2cc3c(cc21)CCOC3

Scaffold Graph/Node level:
OC1CCC(O)C2CC3COCCC3CC12

Scaffold Graph level:
CC1CCC(C)C2CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isochromanequinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 2.44

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Chemical structure download