1,8-Dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-diol

Details

• Internal ID: 3a1738b7-a6f7-4b19-9124-c9ed71603daa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-diol
• InChI: InChI=1S/C15H26O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11-14,16-17H,6-8H2,1-4H3
• InChI Key: TUNSMPIPYQKPSQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.6683	66.83%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4953	49.53%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8441	84.41%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.7417	74.17%
CYP3A4 substrate	-	0.5297	52.97%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7234	72.34%
CYP3A4 inhibition	-	0.8290	82.90%
CYP2C9 inhibition	-	0.9050	90.50%
CYP2C19 inhibition	-	0.7823	78.23%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	-	0.8478	84.78%
CYP2C8 inhibition	-	0.8946	89.46%
CYP inhibitory promiscuity	-	0.7769	77.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8137	81.37%
Carcinogenicity (trinary)	Non-required	0.5550	55.50%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.8242	82.42%
Skin irritation	+	0.6538	65.38%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5389	53.89%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5175	51.75%
skin sensitisation	+	0.6976	69.76%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8256	82.56%
Acute Oral Toxicity (c)	III	0.6788	67.88%
Estrogen receptor binding	-	0.7592	75.92%
Androgen receptor binding	-	0.6255	62.55%
Thyroid receptor binding	-	0.5179	51.79%
Glucocorticoid receptor binding	-	0.6100	61.00%
Aromatase binding	-	0.8255	82.55%
PPAR gamma	-	0.7237	72.37%
Honey bee toxicity	-	0.8514	85.14%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9744	97.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.76%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.25%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.41%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.45%	95.58%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.16%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.45%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.40%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.31%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.04%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76187238
• LOTUS: LTS0224615
• wikiData: Q104197840