Summary

IMPPAT Phytochemical identifier: IMPHY008282

Phytochemical name: Hazaleanin B

Synonymous chemical names:
hazaleanin b

External chemical identifiers:
CID:101634853

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Chemical structure information

SMILES:
OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1COc1ccc2c(c1O)C(=C([C@H](O2)COC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O

InChI:
InChI=1S/C43H46O17/c1-52-27-11-20(12-28(53-2)37(27)46)7-10-33(45)59-19-32-40(49)42(51)36-25(60-32)8-9-26(39(36)48)58-18-24-23(17-44)13-21-14-31(56-5)41(50)43(57-6)35(21)34(24)22-15-29(54-3)38(47)30(16-22)55-4/h7-12,14-16,23-24,32,34,44,46-51H,13,17-19H2,1-6H3/b10-7+/t23-,24-,32+,34+/m0/s1

InChIKey:
VYFPCHKFXMRDME-JNCBYAFWSA-N

DeepSMILES:
OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10COcccccc6O))C=C[C@H]O6)COC=O)/C=C/cccOC))ccc6)OC)))O)))))))))))O))O))))))))))cccOC))ccc6)OC)))O)))))))OC)))O

Functional groups:
CO, c/C=C/C(=O)OC, cC(O)=C(C)O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1C=Cc2cc(OCC3CCc4ccccc4C3c3ccccc3)ccc2O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCC2CC(OCC3CCC4CCCCC4C3C3CCCCC3)CCC2O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC2CC(CCC3CCC4CCCCC4C3C3CCCCC3)CCC2C1

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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: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.124

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Chemical structure download