Summary

IMPPAT Phytochemical identifier: IMPHY009635

Phytochemical name: Justiciresinol

Synonymous chemical names:
jusglaucinol, justiciresinol

External chemical identifiers:
CID:131934, ChEMBL:CHEMBL519006, ZINC:ZINC000005999126, MolPort-039-338-674

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Chemical structure information

SMILES:
OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C21H26O7/c1-25-17-9-13(4-5-16(17)23)21-15(10-22)14(11-28-21)6-12-7-18(26-2)20(24)19(8-12)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1

InChIKey:
LNRXVGSOOWBFAI-VFCRVFHLSA-N

DeepSMILES:
OC[C@H][C@H]CO[C@@H]5cccccc6)OC)))O))))))))CcccOC))ccc6)OC)))O

Functional groups:
CO, COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2COC(c3ccccc3)C2)cc1

Scaffold Graph/Node level:
C1CCC(CC2COC(C3CCCCC3)C2)CC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans

NP-Likeness score: 1.655

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Chemical structure download