(+)-cis-Isopulegone

Details

• Internal ID: 97b454ea-c2b7-4088-ac3a-5bec3732a807
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
• SMILES (Canonical): CC1CCC(C(=O)C1)C(=C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H](C(=O)C1)C(=C)C
• InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
• InChI Key: RMIANEGNSBUGDJ-RKDXNWHRSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.80

Synonyms

• (2R,5R)-isopulegone
• 52152-10-0
• (2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
• SCHEMBL10028630
• (+)-(1r,4r)-cis-isopulegone
• CHEBI:37047
• DTXSID60332117
• LMPR0102090043
• Q27104394
• (2R,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.47%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.11%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	89.76%	91.49%
CHEMBL1902	P62942	FK506-binding protein 1A	87.82%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%

Plants that contains it

• Isatis tinctoria
• Mosla chinensis

Cross-Links

• PubChem: 443529
• LOTUS: LTS0181509
• wikiData: Q104909088