15-Hydroxyacorenone

Details

• Internal ID: 7234f63a-252c-48ad-a721-1b65352a35d9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,4S,5S)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one
• InChI: InChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(13)7-6-12(9-16)14(17)8-15/h6,10-11,13,16H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1
• InChI Key: IFUIJDXZJFHBTH-WHOFXGATSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.8901	89.01%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6318	63.18%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9070	90.70%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5405	54.05%
BSEP inhibitior	-	0.8741	87.41%
P-glycoprotein inhibitior	-	0.9135	91.35%
P-glycoprotein substrate	-	0.8042	80.42%
CYP3A4 substrate	-	0.5317	53.17%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.9289	92.89%
CYP2C9 inhibition	-	0.8500	85.00%
CYP2C19 inhibition	-	0.8539	85.39%
CYP2D6 inhibition	-	0.9305	93.05%
CYP1A2 inhibition	-	0.7717	77.17%
CYP2C8 inhibition	-	0.9684	96.84%
CYP inhibitory promiscuity	-	0.8851	88.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5541	55.41%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.5393	53.93%
Skin irritation	+	0.5485	54.85%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.5744	57.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.6471	64.71%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5542	55.42%
skin sensitisation	-	0.5485	54.85%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7375	73.75%
Acute Oral Toxicity (c)	III	0.7963	79.63%
Estrogen receptor binding	-	0.5589	55.89%
Androgen receptor binding	-	0.5145	51.45%
Thyroid receptor binding	+	0.5578	55.78%
Glucocorticoid receptor binding	-	0.6541	65.41%
Aromatase binding	-	0.7466	74.66%
PPAR gamma	-	0.7556	75.56%
Honey bee toxicity	-	0.9339	93.39%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9475	94.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.51%	90.08%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.18%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.42%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.32%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.78%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.13%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15347428
• LOTUS: LTS0195704
• wikiData: Q105112387