Summary

IMPPAT Phytochemical identifier: IMPHY012642

Phytochemical name: Neoisolongifolene, 8-oxo-

Synonymous chemical names:
8-oxo neoisolongifolene, 8-oxo neoisolongifoleneb

External chemical identifiers:
CID:600219

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Chemical structure information

SMILES:
O=C1CCC(C2=CC3C(C12CC3)(C)C)(C)C

InChI:
InChI=1S/C15H22O/c1-13(2)7-6-12(16)15-8-5-10(9-11(13)15)14(15,3)4/h9-10H,5-8H2,1-4H3

InChIKey:
OAUCHXPHYIWYEW-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC=CCCC95CC5)))C)C)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2=CC3CCC12C3

Scaffold Graph/Node level:
OC1CCCC2CC3CCC12C3

Scaffold Graph level:
CC1CCCC2CC3CCC12C3

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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-Likeness score: 2.12

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Chemical structure download