Summary

IMPPAT Phytochemical identifier: IMPHY014484

Phytochemical name: Ventiloquinone A

Synonymous chemical names:
ventiloquinone a

External chemical identifiers:
CID:76323252, ChEMBL:CHEMBL2269918, ZINC:ZINC000103296514

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Chemical structure information

SMILES:
COc1c2C(=O)C3=C(C(=O)c2c(c2c1OCO2)O)C[C@@H](O[C@@H]3C)C

InChI:
InChI=1S/C17H16O7/c1-6-4-8-9(7(2)24-6)13(19)11-10(12(8)18)14(20)16-17(15(11)21-3)23-5-22-16/h6-7,20H,4-5H2,1-3H3/t6-,7+/m0/s1

InChIKey:
QKLVHWJTSFVTRV-NKWVEPMBSA-N

DeepSMILES:
COccC=O)C=CC=O)c6ccc%10OCO5)))))O))))C[C@@H]O[C@@H]6C)))C

Functional groups:
CC1=C(C)C(=O)ccC1=O, COC, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(COCC2)C(=O)c2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1C2CCOCC2C(O)C2CC3OCOC3CC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isochromanequinones

ClassyFire Subclass: Benzoisochromanequinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 2.107

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Chemical structure download