Summary

IMPPAT Phytochemical identifier: IMPHY004616

Phytochemical name: Albafuran A

Synonymous chemical names:
2-[3,5-dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofur+

External chemical identifiers:
CID:5281297, ChEMBL:CHEMBL564896, ChEBI:2543, ZINC:ZINC000001531300

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Chemical structure information

SMILES:
C/C(=CCc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)/CCC=C(C)C

InChI:
InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+

InChIKey:
KGOOVUKZICPAIZ-FRKPEAEDSA-N

DeepSMILES:
C/C=CCccO)cccc6coccc5)cccc6)O))))))))))O)))))))/CCC=CC)C

Functional groups:
C/C=C(/C)C, CC=C(C)C, 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: Isoflavonoids

NP Classifier Class: 2-arylbenzofurans

NP-Likeness score: 2.001

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Chemical structure download