Summary

IMPPAT Phytochemical identifier: IMPHY011317

Phytochemical name: Isoacoron

Synonymous chemical names:
iso-acorone, isoacorone

External chemical identifiers:
CID:11402120, ZINC:ZINC000034558073

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Chemical structure information

SMILES:
CC([C@H]1C(=O)C[C@@H]([C@]21CC[C@@H](C(=O)C2)C)C)C

InChI:
InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11-,14-,15-/m0/s1

InChIKey:
AGUISGUERLMHFF-GVARAGBVSA-N

DeepSMILES:
CC[C@H]C=O)C[C@@H][C@@]5CC[C@@H]C=O)C6))C)))))C)))))C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2(CCC(=O)C2)C1

Scaffold Graph/Node level:
OC1CCCC2(CCC(O)C2)C1

Scaffold Graph level:
CC1CCCC2(CCC(C)C2)C1

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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: 2.589

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Chemical structure download