Summary

IMPPAT Phytochemical identifier: IMPHY008527

Phytochemical name: Glandulone C

Synonymous chemical names:
glandulone c

External chemical identifiers:
CID:5317654

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Chemical structure information

SMILES:
CC(C1=CC(=O)C(=CC1O)C)CC/C=C(/C=O)C

InChI:
InChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+

InChIKey:
UZLYFZDXWGWUGA-BJMVGYQFSA-N

DeepSMILES:
CCC=CC=O)C=CC6O)))C)))))CC/C=C/C=O))C

Functional groups:
C/C=C(C)C=O, CC1=CC(=O)C(C)=CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC=C1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: 3.027

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Chemical structure download