4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecane-1,7-diol

Details

• Internal ID: 44ecf7a8-a214-4527-a533-9e73f44c1e75
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,7-diol
• InChI: InChI=1S/C15H26O2/c1-13(2)8-11-10(13)7-12(16)14(3)5-4-6-15(11,17)9-14/h10-12,16-17H,4-9H2,1-3H3
• InChI Key: DLQCYNDJQGMHRX-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): 2.72
• H-Bond Acceptor: 2
• 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	+	0.9943	99.43%
Caco-2	+	0.6686	66.86%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5381	53.81%
OATP2B1 inhibitior	-	0.8441	84.41%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9703	97.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8659	86.59%
P-glycoprotein inhibitior	-	0.9396	93.96%
P-glycoprotein substrate	-	0.8642	86.42%
CYP3A4 substrate	+	0.5747	57.47%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7359	73.59%
CYP3A4 inhibition	-	0.8412	84.12%
CYP2C9 inhibition	-	0.8133	81.33%
CYP2C19 inhibition	-	0.8377	83.77%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	+	0.5330	53.30%
CYP2C8 inhibition	-	0.9134	91.34%
CYP inhibitory promiscuity	-	0.9514	95.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6514	65.14%
Eye corrosion	-	0.9496	94.96%
Eye irritation	+	0.5965	59.65%
Skin irritation	+	0.5844	58.44%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6327	63.27%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7218	72.18%
skin sensitisation	+	0.5894	58.94%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7483	74.83%
Acute Oral Toxicity (c)	III	0.8302	83.02%
Estrogen receptor binding	-	0.4805	48.05%
Androgen receptor binding	+	0.5926	59.26%
Thyroid receptor binding	-	0.6153	61.53%
Glucocorticoid receptor binding	-	0.5285	52.85%
Aromatase binding	-	0.5840	58.40%
PPAR gamma	-	0.8242	82.42%
Honey bee toxicity	-	0.8494	84.94%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9060	90.60%

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.33%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.44%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.09%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.10%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.08%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	83.30%	98.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.07%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	82.95%	97.79%
CHEMBL206	P03372	Estrogen receptor alpha	82.31%	97.64%
CHEMBL259	P32245	Melanocortin receptor 4	80.69%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.54%	92.94%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76187278
• LOTUS: LTS0000242
• wikiData: Q103818500