Summary

IMPPAT Phytochemical identifier: IMPHY003223

Phytochemical name: Obtusifolin

Synonymous chemical names:
obtusifolin

External chemical identifiers:
CID:3083575, ChEMBL:CHEMBL448400, ChEBI:80880, ZINC:ZINC000014814114, SureChEMBL:SCHEMBL3171011, MolPort-039-339-211

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Chemical structure information

SMILES:
COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)ccc1

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

InChIKey:
NYRXUBDGDSRBGB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))C)))C=O)ccC6=O))cO)ccc6

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, Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins, Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones, Simple coumarins

NP-Likeness score: 1.473

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Chemical structure download