Summary

IMPPAT Phytochemical identifier: IMPHY009221

Phytochemical name: Pterofuran

Synonymous chemical names:
pterofuran

External chemical identifiers:
CID:44260113, ZINC:ZINC000014511146

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Chemical structure information

SMILES:
COc1c(ccc(c1O)OC)c1cc2c(o1)cc(cc2)O

InChI:
InChI=1S/C16H14O5/c1-19-12-6-5-11(16(20-2)15(12)18)14-7-9-3-4-10(17)8-13(9)21-14/h3-8,17-18H,1-2H3

InChIKey:
SZLVYQBMJHIYGI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC)))))cccco5)cccc6))O

Functional groups:
cO, cOC, 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: Isoflavonoids

NP Classifier Class: 2-arylbenzofurans

NP-Likeness score: 1.221

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Chemical structure download