Summary

IMPPAT Phytochemical identifier: IMPHY004243

Phytochemical name: Islandicin

Synonymous chemical names:
islandicin

External chemical identifiers:
CID:10151, ChEMBL:CHEMBL477724, ChEBI:80733, ZINC:ZINC000005212248, FDASRS:VVJ2ULR2M5, SureChEMBL:SCHEMBL9172900

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Chemical structure information

SMILES:
Oc1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O

InChI:
InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3

InChIKey:
FHFHNVHRVKQQHN-UHFFFAOYSA-N

DeepSMILES:
OccC)cccc6C=O)cccccc6C%10=O)))O)))))))))O

Functional groups:
cC(c)=O, cO

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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: Anthracyclines, Anthraquinones and anthrones

NP-Likeness score: 1.381

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Chemical structure download