Summary

IMPPAT Phytochemical identifier: IMPHY008281

Phytochemical name: Hazaleanin A

Synonymous chemical names:
hazaleanin a

External chemical identifiers:
CID:10327953, ZINC:ZINC000195951467

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Chemical structure information

SMILES:
OC[C@H]([C@H](Cc1cc(OC)c(c(c1)OC)O)CO[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C39H50O17/c1-48-25-11-20(12-26(49-2)33(25)42)7-8-32(41)54-19-31-36(45)37(46)38(47)39(56-31)55-18-24(10-22-15-29(52-5)35(44)30(16-22)53-6)23(17-40)9-21-13-27(50-3)34(43)28(14-21)51-4/h7-8,11-16,23-24,31,36-40,42-47H,9-10,17-19H2,1-6H3/b8-7+/t23-,24-,31-,36-,37+,38-,39-/m1/s1

InChIKey:
OJQYRNFQILLTRY-KQMUVIQYSA-N

DeepSMILES:
OC[C@H][C@H]CcccOC))ccc6)OC)))O))))))CO[C@@H]O[C@H]COC=O)/C=C/cccOC))ccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))))CcccOC))ccc6)OC)))O

Functional groups:
CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(OCC(CCc2ccccc2)Cc2ccccc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OCC(CCC2CCCCC2)CC2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CCC(CCC2CCCCC2)CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutane lignans

NP-Likeness score: 1.095

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Chemical structure download