Summary

IMPPAT Phytochemical identifier: IMPHY008536

Phytochemical name: Glandulone B

Synonymous chemical names:
glandulone b

External chemical identifiers:
CID:131752399, ChEBI:174265, ZINC:ZINC000085647918

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Chemical structure information

SMILES:
C/C(=CC/C=C(/C=O)C)/C1=CC(=O)C(=CC1=O)C

InChI:
InChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3/b10-5+,11-6+

InChIKey:
TUGXTSKUBLGSJF-YOYBCKCWSA-N

DeepSMILES:
C/C=CC/C=C/C=O))C)))))/C=CC=O)C=CC6=O)))C

Functional groups:
C/C=C(C)C1=CC(=O)C(C)=CC1=O, C/C=C(C)C=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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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: Polyketides, Terpenoids

NP-Likeness score: 1.804

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Chemical structure download