Summary

IMPPAT Phytochemical identifier: IMPHY004839

Phytochemical name: Ventinone A

Synonymous chemical names:
1,4,5-trihydroxy-7-methoxy-2,3-dimethyl-9,-10-anthraquinone (ventinone a), ventinone a, ventinones a

External chemical identifiers:
CID:442767, ChEBI:9945, ZINC:ZINC000004098707, SureChEMBL:SCHEMBL16226194

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1O)C)C

InChI:
InChI=1S/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3

InChIKey:
LYCLASMOMOWSCE-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)C=O)ccC6=O))cO)ccc6O))C))C

Functional groups:
cC(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.211

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Chemical structure download