Summary

IMPPAT Phytochemical identifier: IMPHY009246

Phytochemical name: Obtusafuran

Synonymous chemical names:
obtusafuran

External chemical identifiers:
CID:5314231, ChEMBL:CHEMBL454468, ChEBI:66804, ZINC:ZINC000001560390

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Chemical structure information

SMILES:
COc1cc2O[C@H]([C@@H](c2cc1O)C)c1ccccc1

InChI:
InChI=1S/C16H16O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-10,16-17H,1-2H3/t10-,16-/m1/s1

InChIKey:
FRERFZXINXYHDY-QLJPJBMISA-N

DeepSMILES:
COcccO[C@H][C@@H]c5cc9O))))C))cccccc6

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavandiols (Leucoanthocyanidins)

NP-Likeness score: 1.721

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Chemical structure download