Summary

IMPPAT Phytochemical identifier: IMPHY011378

Phytochemical name: (2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone

Synonymous chemical names:
albafuran c, albafuran-c

External chemical identifiers:
CID:11273224, ZINC:ZINC000135716144

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)[C@H]1CC(=C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1cc2cc(oc2cc1O)c1cc(O)cc(c1)O)C

InChI:
InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3/t26-,27+,33-/m1/s1

InChIKey:
SEUPIEHHWMMMQG-OEYLZLLESA-N

DeepSMILES:
Occcccc6)O))[C@H]CC=C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccoc5cc9O)))))cccO)ccc6)O)))))))))))))C

Functional groups:
CC(C)=CC, cC(C)=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1C(c2ccc3oc(-c4ccccc4)cc3c2)C=CCC1c1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC2OC(C3CCCCC3)CC2C1

Scaffold Graph level:
CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC2CC(C3CCCCC3)CC2C1

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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, Flavonoids

NP Classifier Class: 2-arylbenzofurans, Chalcones

NP-Likeness score: 1.423

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Chemical structure download