Summary

IMPPAT Phytochemical identifier: IMPHY008346

Phytochemical name: 2,10a-Dihydro-8,10a-dihydroxy-3,11-dimethyl-1H-cyclopent(b)anthracene-5,10-dione

Synonymous chemical names:
kigelinol

External chemical identifiers:
CID:127683, ChEMBL:CHEMBL485983

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Chemical structure information

SMILES:
Oc1ccc2c(c1)C(=O)C1(C(=CC3=C(CCC3=C1C)C)C2=O)O

InChI:
InChI=1S/C19H16O4/c1-9-3-5-12-10(2)19(23)16(8-14(9)12)17(21)13-6-4-11(20)7-15(13)18(19)22/h4,6-8,20,23H,3,5H2,1-2H3

InChIKey:
KPVZBJKXSXYQCW-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)C=O)CC=CC=CCCC5=C9C)))))C))))C6=O)))O

Functional groups:
CO, cC(=O)C1=CC2=C(C)CCC2=C(C)C1, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CC3=CCCC3=CC2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC3CCCC3CC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC3CCCC3CC12

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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: 2.342

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Chemical structure download