Summary

IMPPAT Phytochemical identifier: IMPHY006761

Phytochemical name: (10aS)-7,10a-dihydroxy-3,11-dimethyl-1,2-dihydrocyclopenta[b]anthracene-5,10-dione

Synonymous chemical names:
isokigelinol

External chemical identifiers:
CID:101040422, ZINC:ZINC000038539144

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Chemical structure information

SMILES:
Oc1ccc2c(c1)C(=O)C1=CC3=C(C)CCC3=C([C@]1(C2=O)O)C

InChI:
InChI=1S/C19H16O4/c1-9-3-5-12-10(2)19(23)16(8-14(9)12)17(21)15-7-11(20)4-6-13(15)18(19)22/h4,6-8,20,23H,3,5H2,1-2H3/t19-/m0/s1

InChIKey:
LDRJNHRRFNKXLV-IBGZPJMESA-N

DeepSMILES:
Occcccc6)C=O)C=CC=CC)CCC5=C[C@]9C%13=O))O))C

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: 2.295

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Chemical structure download