2,3-Dihydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one

Details

• Internal ID: ad1086c9-5a05-4598-ad3b-615b039b3a3a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 2,3-dihydroxy-3-methyl-6-propan-2-ylidenecyclohexan-1-one
• SMILES (Canonical): CC(=C1CCC(C(C1=O)O)(C)O)C
• SMILES (Isomeric): CC(=C1CCC(C(C1=O)O)(C)O)C
• InChI: InChI=1S/C10H16O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h9,12-13H,4-5H2,1-3H3
• InChI Key: POWIZHOBIKYRGK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.80

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.55%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.15%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.24%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.39%	99.23%

Plants that contains it

• Mentha spicata subsp. condensata

Cross-Links

• PubChem: 130149557
• LOTUS: LTS0221424
• wikiData: Q105212719