Summary

IMPPAT Phytochemical identifier: IMPHY002730

Phytochemical name: 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Synonymous chemical names:
cis-miyabenol c, miyabenol c

External chemical identifiers:
CID:14412022, ZINC:ZINC000238766333, MolPort-046-790-346

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(/C=Cc1ccc(cc1)O)cc(c2)O

InChI:
InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1-/t38-,40+,41+,42-/m1/s1

InChIKey:
RKFYYCKIHVEWHX-LXJGKARHSA-N

DeepSMILES:
Occcccc6))[C@H]Occ[C@@H]5cccO)ccc6[C@@H]cccO)ccc6)O))))))[C@@H]O5)cccccc6))O))))))))))))))c/C=Ccccccc6))O)))))))ccc6)O

Functional groups:
c/C=Cc, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1cccc2c1C(c1cccc3c1C(c1ccccc1)C(c1ccccc1)O3)C(c1ccccc1)O2)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC3OC(C4CCCCC4)C(C4CCCC5OC(C6CCCCC6)C(C6CCCCC6)C54)C23)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CC(C4CCCCC4)C(C4CCCC5CC(C6CCCCC6)C(C6CCCCC6)C54)C23)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: Stilbenoids

NP Classifier Class: Oligomeric stibenes

NP-Likeness score: 1.072

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Chemical structure download