7-Hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-en-10-one

Details

• Internal ID: 0898afbb-4439-40d4-9f88-d949863a0054
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 7-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-en-10-one
• InChI: InChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(12)8-13(16)10(3)7-14(15)17/h7,9,11-13,16H,5-6,8H2,1-4H3
• InChI Key: XOAZRNUUCGPXHS-UHFFFAOYSA-N
• Popularity: 0 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: 2.80
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8353	83.53%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6171	61.71%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9435	94.35%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9190	91.90%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.7346	73.46%
CYP3A4 substrate	-	0.5059	50.59%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.8813	88.13%
CYP2C9 inhibition	-	0.9455	94.55%
CYP2C19 inhibition	-	0.9263	92.63%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	-	0.8966	89.66%
CYP2C8 inhibition	-	0.9767	97.67%
CYP inhibitory promiscuity	-	0.9471	94.71%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5582	55.82%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9060	90.60%
Skin irritation	+	0.8386	83.86%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6529	65.29%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5001	50.01%
skin sensitisation	+	0.7869	78.69%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7027	70.27%
Acute Oral Toxicity (c)	III	0.6246	62.46%
Estrogen receptor binding	-	0.7847	78.47%
Androgen receptor binding	-	0.5536	55.36%
Thyroid receptor binding	-	0.5176	51.76%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8974	89.74%
PPAR gamma	-	0.7759	77.59%
Honey bee toxicity	-	0.8844	88.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9624	96.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.36%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.08%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.03%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.47%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.89%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.38%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.24%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.81%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.39%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814848
• LOTUS: LTS0166572
• wikiData: Q104201185