(1R,4S,5R,8R,9S)-4,11,11-trimethylspiro[bicyclo[7.2.0]undecane-8,2'-oxirane]-4,5-diol

Details

• Internal ID: 82e767e5-b47d-4448-b1db-4cff58daf663
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,4S,5R,8R,9S)-4,11,11-trimethylspiro[bicyclo[7.2.0]undecane-8,2'-oxirane]-4,5-diol
• InChI: InChI=1S/C15H26O3/c1-13(2)8-11-10(13)4-6-14(3,17)12(16)5-7-15(11)9-18-15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15+/m1/s1
• InChI Key: SVOCNODFKUMEIY-MIBAYGRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9681	96.81%
Caco-2	+	0.7716	77.16%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6480	64.80%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6833	68.33%
BSEP inhibitior	-	0.8031	80.31%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.8538	85.38%
CYP3A4 substrate	+	0.6136	61.36%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.7586	75.86%
CYP3A4 inhibition	-	0.7322	73.22%
CYP2C9 inhibition	-	0.6827	68.27%
CYP2C19 inhibition	-	0.7338	73.38%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.6255	62.55%
CYP2C8 inhibition	-	0.8327	83.27%
CYP inhibitory promiscuity	-	0.9798	97.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6156	61.56%
Eye corrosion	-	0.9700	97.00%
Eye irritation	-	0.7630	76.30%
Skin irritation	-	0.6701	67.01%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6105	61.05%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6464	64.64%
skin sensitisation	-	0.7034	70.34%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.7284	72.84%
Acute Oral Toxicity (c)	III	0.5742	57.42%
Estrogen receptor binding	+	0.5539	55.39%
Androgen receptor binding	-	0.5245	52.45%
Thyroid receptor binding	+	0.6470	64.70%
Glucocorticoid receptor binding	+	0.7589	75.89%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7326	73.26%
Honey bee toxicity	-	0.8441	84.41%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7172	71.72%

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	95.35%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.62%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.54%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.94%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.70%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.58%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.31%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.96%	96.43%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.26%	97.28%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.87%	89.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.79%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	82.72%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.70%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.49%	91.03%
CHEMBL221	P23219	Cyclooxygenase-1	80.19%	90.17%

Plants that contains it

• Sindora sumatrana

Cross-Links

• PubChem: 10015193
• LOTUS: LTS0255396
• wikiData: Q105262279