Summary

IMPPAT Phytochemical identifier: IMPHY001902

Phytochemical name: Guaiacin

Synonymous chemical names:
guaiacin

External chemical identifiers:
CID:11724027, ChEMBL:CHEMBL1080351, ChEBI:68173, ZINC:ZINC000034646124, FDASRS:O8S88V2539, MolPort-039-338-380

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Chemical structure information

SMILES:
COc1cc2C[C@@H](C)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)OC)O)C

InChI:
InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1

InChIKey:
TZAAYUCUPIYQBR-JGRMJRGVSA-N

DeepSMILES:
COcccC[C@@H]C)[C@@H][C@H]c6cc%10O))))cccccc6)OC)))O))))))C

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.597

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Chemical structure download