Summary

IMPPAT Phytochemical identifier: IMPHY003162

Phytochemical name: Damnacanthal

Synonymous chemical names:
damnacanthal

External chemical identifiers:
CID:2948, ChEMBL:CHEMBL212948, ChEBI:93633, ZINC:ZINC000003872206, SureChEMBL:SCHEMBL147246, MolPort-003-811-396

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Chemical structure information

SMILES:
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O

InChI:
InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3

InChIKey:
IPDMWUNUULAXLU-UHFFFAOYSA-N

DeepSMILES:
COccC=O)cccccc6C=O)c%10ccc%14C=O)))O

Functional groups:
cC(c)=O, cC=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: 1.285

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Chemical structure download