Summary

IMPPAT Phytochemical identifier: IMPHY007246

Phytochemical name: (+)-Hopeaphenol

Synonymous chemical names:
hopeaphenol

External chemical identifiers:
CID:6712231, ChEMBL:CHEMBL1981938

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1[C@@H]([C@@H]2[C@@H](c3ccc(cc3)O)c3c(O)cc(cc3C3c4c2cc(O)cc4O[C@@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2C(c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O

InChI:
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53?,54?,55+,56+/m0/s1

InChIKey:
YQQUILZPDYJDQJ-BQKWOQCQSA-N

DeepSMILES:
Occcccc6))[C@@H][C@@H][C@@H][C@@H]cccccc6))O)))))ccO)cccc6Ccc%11ccO)cc6O[C@@H]9cccccc6))O))))))))))))))))O)))))))cccO)ccc6Ccc%11cO)ccc6)O))))))[C@H]O5)cccccc6))O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Oc3cccc4c3C2c2ccccc2C(c2ccccc2)C4C2c3cccc4c3C(c3ccccc3C2c2ccccc2)C(c2ccccc2)O4)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCC4C3C2C2CCCCC2C(C2CCCCC2)C4C2C3CCCC4OC(C5CCCCC5)C(C5CCCCC5C2C2CCCCC2)C43)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCC4C3C2C2CCCCC2C(C2CCCCC2)C4C2C3CCCC4CC(C5CCCCC5)C(C5CCCCC5C2C2CCCCC2)C43)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: 0.799

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Chemical structure download