Summary

IMPPAT Phytochemical identifier: IMPHY000544

Phytochemical name: (6S,7S,8R)-6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol

Synonymous chemical names:
alboctalol

External chemical identifiers:
CID:10696347, ZINC:ZINC000039183703, MolPort-039-052-454

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)[C@H]1Cc2cc(O)cc(c2[C@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1O)O)O

InChI:
InChI=1S/C28H24O8/c29-15-1-3-20(23(34)10-15)22-8-14-7-19(33)12-25(36)27(14)28(21-4-2-16(30)11-24(21)35)26(22)13-5-17(31)9-18(32)6-13/h1-7,9-12,22,26,28-36H,8H2/t22-,26+,28+/m1/s1

InChIKey:
QQGGCAFWTCETPD-ZEZZXZOMSA-N

DeepSMILES:
Occcccc6)O))[C@H]CcccO)ccc6[C@H][C@H]%10cccO)ccc6)O)))))))cccccc6O)))O)))))))O

Functional groups:
cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3C(c3ccccc3)C2c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Oligomeric stibenes

NP-Likeness score: 1.241

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Chemical structure download