2-(1,8-Dimethylspiro[4.5]dec-8-en-4-yl)propane-1,2-diol

Details

• Internal ID: 60b3f501-aae4-4c67-8ec7-575a26159243
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-(1,8-dimethylspiro[4.5]dec-8-en-4-yl)propane-1,2-diol
• InChI: InChI=1S/C15H26O2/c1-11-6-8-15(9-7-11)12(2)4-5-13(15)14(3,17)10-16/h6,12-13,16-17H,4-5,7-10H2,1-3H3
• InChI Key: QYMRVKAANPSQAP-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): 2.89
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.8259	82.59%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5859	58.59%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9241	92.41%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8007	80.07%
P-glycoprotein inhibitior	-	0.9735	97.35%
P-glycoprotein substrate	-	0.7663	76.63%
CYP3A4 substrate	+	0.5440	54.40%
CYP2C9 substrate	-	0.5873	58.73%
CYP2D6 substrate	-	0.8065	80.65%
CYP3A4 inhibition	-	0.7193	71.93%
CYP2C9 inhibition	-	0.7747	77.47%
CYP2C19 inhibition	-	0.8232	82.32%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.8111	81.11%
CYP2C8 inhibition	-	0.7299	72.99%
CYP inhibitory promiscuity	-	0.8666	86.66%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6537	65.37%
Eye corrosion	-	0.9723	97.23%
Eye irritation	-	0.8512	85.12%
Skin irritation	-	0.6844	68.44%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4556	45.56%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5246	52.46%
skin sensitisation	+	0.4829	48.29%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8589	85.89%
Acute Oral Toxicity (c)	III	0.7767	77.67%
Estrogen receptor binding	-	0.7196	71.96%
Androgen receptor binding	-	0.6145	61.45%
Thyroid receptor binding	-	0.5180	51.80%
Glucocorticoid receptor binding	-	0.5275	52.75%
Aromatase binding	-	0.6713	67.13%
PPAR gamma	-	0.7265	72.65%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8335	83.35%

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	99.23%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.15%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	90.62%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.70%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.72%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.19%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.85%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.81%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.53%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76446372
• LOTUS: LTS0208060
• wikiData: Q104196354