Summary

IMPPAT Phytochemical identifier: IMPHY009387

Phytochemical name: Oxyglutinosone

Synonymous chemical names:
oxyglutinosone

External chemical identifiers:
CID:101324914, ZINC:ZINC000238748827

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CCC2=CC(=O)[C@@H]([C@H]([C@@]2(C1)O)C)O

InChI:
InChI=1S/C14H20O3/c1-8(2)10-4-5-11-6-12(15)13(16)9(3)14(11,17)7-10/h6,9-10,13,16-17H,1,4-5,7H2,2-3H3/t9-,10-,13-,14-/m1/s1

InChIKey:
WTKMNNYAWXFDHL-DMTCVQMQSA-N

DeepSMILES:
CC=C)[C@@H]CCC=CC=O)[C@@H][C@H][C@@]6C%10)O))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2CC1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Noreudesmane sesquiterpenoids

NP-Likeness score: 2.606

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Chemical structure download