Summary

IMPPAT Phytochemical identifier: IMPHY000852

Phytochemical name: Glabrene

Synonymous chemical names:
glabrene

External chemical identifiers:
CID:480774, ChEMBL:CHEMBL462722, ChEBI:175112, ZINC:ZINC000005963549, FDASRS:C6Y321Q75O, SureChEMBL:SCHEMBL12866254, MolPort-019-999-220

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OCC(=C2)c1ccc(c2c1OC(C)(C)C=C2)O

InChI:
InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3

InChIKey:
NGGYSPUAKQMTNP-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)OCC=C6)cccccc6OCC)C)C=C6))))))O

Functional groups:
cC=C(c)C, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2cccc(C3=Cc4ccccc4OC3)c2OC1

Scaffold Graph/Node level:
C1CCC2OCC(C3CCCC4CCCOC43)CC2C1

Scaffold Graph level:
C1CCC2CC(C3CCCC4CCCCC43)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.515

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Chemical structure download