Summary

IMPPAT Phytochemical identifier: IMPHY000796

Phytochemical name: Anolignan C

Synonymous chemical names:
anolignan c

External chemical identifiers:
CID:454714, ChEMBL:CHEMBL458312, ZINC:ZINC000006488782

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Chemical structure information

SMILES:
C[C@@H]1[C@@H](O[C@@H]([C@@H]1C)c1ccc(cc1)O)c1ccc(cc1)O

InChI:
InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17+,18-

InChIKey:
PIBJADPEZQHMQS-KZBLUPIWSA-N

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

Functional groups:
COC, cO

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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: 1.047

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Chemical structure download