Summary

IMPPAT Phytochemical identifier: IMPHY006930

Phytochemical name: Cajaquinone

Synonymous chemical names:
anthraquinone-cajaquinone, cajaquinone

External chemical identifiers:
CID:85977017, ChEBI:174710, ZINC:ZINC000014814194

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Chemical structure information

SMILES:
COc1cc(O)cc2c1C(=O)c1cc(O)c(cc1C2=O)C

InChI:
InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)18)16(20)14-11(15(9)19)4-8(17)5-13(14)21-2/h3-6,17-18H,1-2H3

InChIKey:
LKVVBLXHWZXDHZ-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6C=O)cccO)ccc6C%10=O))))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: 1.463

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Chemical structure download