Summary

IMPPAT Phytochemical identifier: IMPHY003266

Phytochemical name: Obtusinin

Synonymous chemical names:
obtusinin

External chemical identifiers:
CID:3604942, ChEMBL:CHEMBL1574904, MolPort-001-683-951

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Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2cc1OCC(C(O)(C)C)O

InChI:
InChI=1S/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3

InChIKey:
WXTWDABXJFQNRI-UHFFFAOYSA-N

DeepSMILES:
COcccccc=O)oc6cc%10OCCCO)C)C))O

Functional groups:
CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.177

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Chemical structure download