Summary

IMPPAT Phytochemical identifier: IMPHY010643

Phytochemical name: Ventilagone

Synonymous chemical names:
ventilagone

Chemical structure information

SMILES:
C[C@@H]1O[C@H](C)c2c(C1)cc1c(c2O)C(=O)C(=C(C1=O)O)C

InChI:
InChI=1S/C16H16O5/c1-6-4-9-5-10-12(16(20)11(9)8(3)21-6)13(17)7(2)14(18)15(10)19/h5-6,8,18,20H,4H2,1-3H3/t6-,8+/m0/s1

InChIKey:
AKSIDWRVAJAXLV-POYBYMJQSA-N

DeepSMILES:
C[C@@H]O[C@H]C)ccC6)cccc6O))C=O)C=CC6=O))O))C

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

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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: 2.097

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Chemical structure download