Summary

IMPPAT Phytochemical identifier: IMPHY013032

Phytochemical name: Ventiloquinone E

Synonymous chemical names:
ventiloquinone e

External chemical identifiers:
CID:11013000, ChEMBL:CHEMBL2269916, ZINC:ZINC000014827888

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1OC)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C1)C

InChI:
InChI=1S/C18H20O6/c1-8-6-10-13(9(2)24-8)17(20)14-11(21-3)7-12(22-4)18(23-5)15(14)16(10)19/h7-9H,6H2,1-5H3/t8-,9+/m0/s1

InChIKey:
AIEBVACSHFUVDU-DTWKUNHWSA-N

DeepSMILES:
COcccOC))ccc6OC)))C=O)C=CC6=O))[C@@H]C)O[C@H]C6)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(COCC2)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2COCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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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: 1.616

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Chemical structure download