Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002134

Phytochemical name: Xanthorrhizol

Synonymous chemical names:
xanthorrhizol, xanthorrizol, Xanthorrhizol

External chemical identifiers:
CID:CID_93135, ChEMBL:CHEMBL460033, ZINC:ZINC000002507487, SureChEMBL:SCHEMBL14879579, MolPort-006-126-026

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Chemical structure information

SMILES:
CC(=CCC[C@H](c1ccc(c(c1)O)C)C)C

InChI:
InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1

InChIKey:
FKWGCEDRLNNZOZ-GFCCVEGCSA-N

DeepSMILES:
CC=CCC[C@H]cccccc6)O))C)))))C)))))C

Functional groups:
CC=C(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 1.417

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Chemical structure download