Summary

IMPPAT Phytochemical identifier: IMPHY006639

Phytochemical name: Deodardione

Synonymous chemical names:
deodardione

External chemical identifiers:
CID:71439784

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Chemical structure information

SMILES:
CC1=CCC(CC1)C1(C)OC(C)(C)C=C(C1=O)O

InChI:
InChI=1S/C15H22O3/c1-10-5-7-11(8-6-10)15(4)13(17)12(16)9-14(2,3)18-15/h5,9,11,16H,6-8H2,1-4H3

InChIKey:
PJAFLZZGMARGGY-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6))CC)OCC)C)C=CC6=O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCOC1C1CC=CCC1

Scaffold Graph/Node level:
OC1CCCOC1C1CCCCC1

Scaffold Graph level:
CC1CCCCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.531

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Chemical structure download