Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000952

Phytochemical name: Isoacolamone

Synonymous chemical names:
Isoacolamone, isoacolamone

External chemical identifiers:
CID:CID_71587143, FDASRS:G6Z260XW5R

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Chemical structure information

SMILES:
CC1=CCC[C@]2([C@H]1C(=O)[C@@H](CC2)C(C)C)C

InChI:
InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13+,15+/m0/s1

InChIKey:
OUIUORSUNABXEN-GZBFAFLISA-N

DeepSMILES:
CC=CCC[C@][C@H]6C=O)[C@@H]CC6))CC)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCC=CC12

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.717

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Chemical structure download