Summary

IMPPAT Phytochemical identifier: IMPHY013261

Phytochemical name: Agatharesinol

Synonymous chemical names:
agatharesinol

External chemical identifiers:
CID:15558522, ChEBI:53627, ZINC:ZINC000033847352, MolPort-039-141-773

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Chemical structure information

SMILES:
OC[C@H]([C@H](c1ccc(cc1)O)/C=C/c1ccc(cc1)O)O

InChI:
InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1

InChIKey:
DVUXXXYVVWRAIA-UDEVJOAWSA-N

DeepSMILES:
OC[C@H][C@H]cccccc6))O)))))/C=C/cccccc6))O))))))))O

Functional groups:
CO, c/C=C/C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)Cc1ccccc1

Scaffold Graph/Node level:
C1CCC(CCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.294

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Chemical structure download