Summary

IMPPAT Phytochemical identifier: IMPHY002042

Phytochemical name: 10-epi-Acor-3-en-5-one

Synonymous chemical names:
10-epi-acor-3-en-5-one

External chemical identifiers:
CID:11972552

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Chemical structure information

SMILES:
CC1=CC(=O)[C@]2(CC1)[C@H](C)CC[C@@H]2C(=C)C

InChI:
InChI=1S/C15H22O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)9-14(15)16/h9,12-13H,1,5-8H2,2-4H3/t12-,13-,15-/m1/s1

InChIKey:
BGHWWBSODRCFDG-UMVBOHGHSA-N

DeepSMILES:
CC=CC=O)[C@]CC6))[C@H]C)CC[C@@H]5C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC12CCCC2

Scaffold Graph/Node level:
OC1CCCCC12CCCC2

Scaffold Graph level:
CC1CCCCC12CCCC2

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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: Acorane sesquiterpenoids

NP-Likeness score: 2.807

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Chemical structure download