Summary

IMPPAT Phytochemical identifier: IMPHY003641

Phytochemical name: nectandrin-B

Synonymous chemical names:
fragransin a2, malabaricano, malabaricanol, nectandrin b

External chemical identifiers:
CID:156517, ChEMBL:CHEMBL228326, ZINC:ZINC000006067050, SureChEMBL:SCHEMBL893437

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+

InChIKey:
GMXMKSFJQLFOSO-JARDSOJUSA-N

DeepSMILES:
COcccccc6O))))[C@@H]O[C@@H][C@H][C@H]5C))C))cccccc6)OC)))O

Functional groups:
COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC(c3ccccc3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC(C3CCCCC3)O2)CC1

Scaffold Graph level:
C1CCC(C2CCC(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: 1.031

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Chemical structure download