Summary

IMPPAT Phytochemical identifier: IMPHY005159

Phytochemical name: Abruquinone A

Synonymous chemical names:
abruquinone-a

External chemical identifiers:
CID:172847

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Chemical structure information

SMILES:
COC1=C(OC)C(=O)C(=CC1=O)[C@H]1COc2c(C1)cc(c(c2)OC)OC

InChI:
InChI=1S/C19H20O7/c1-22-15-6-10-5-11(9-26-14(10)8-16(15)23-2)12-7-13(20)18(24-3)19(25-4)17(12)21/h6-8,11H,5,9H2,1-4H3/t11-/m1/s1

InChIKey:
ILLAZKQERSVUDX-LLVKDONJSA-N

DeepSMILES:
COC=COC))C=O)C=CC6=O)))[C@H]COccC6)cccc6)OC)))OC

Functional groups:
COC1=C(OC)C(=O)C(C)=CC1=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1

Scaffold Graph/Node level:
OC1CCC(O)C(C2COC3CCCCC3C2)C1

Scaffold Graph level:
CC1CCC(C)C(C2CCC3CCCCC3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavanquinones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.723

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Chemical structure download