Summary

IMPPAT Phytochemical identifier: IMPHY002013

Phytochemical name: Obtusin

Synonymous chemical names:
obtusin

External chemical identifiers:
CID:155380, ChEMBL:CHEMBL511524, ChEBI:80881, ZINC:ZINC000006070308, SureChEMBL:SCHEMBL16226754, MolPort-027-836-469

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Chemical structure information

SMILES:
COc1c(OC)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1OC)O)C

InChI:
InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3

InChIKey:
CFLNHFUPWNRWJA-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6O))C=O)ccC6=O))cccc6OC)))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: 1.389

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Chemical structure download