Akotriol

Details

• Internal ID: c39c7d43-1789-41eb-908e-e8bbada523e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (1R,2S,6R,7S,9R)-6,9-bis(hydroxymethyl)-11,11-dimethyltricyclo[5.4.0.02,9]undecan-6-ol
• InChI: InChI=1S/C15H26O3/c1-13(2)7-14(8-16)6-11-12(13)10(14)4-3-5-15(11,18)9-17/h10-12,16-18H,3-9H2,1-2H3/t10-,11-,12+,14-,15-/m0/s1
• InChI Key: VGJWMAWBVUWZGM-QIRZIZBZSA-N
• Popularity: 2 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): 60.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	+	0.5529	55.29%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5816	58.16%
OATP2B1 inhibitior	-	0.8461	84.61%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8791	87.91%
BSEP inhibitior	-	0.8829	88.29%
P-glycoprotein inhibitior	-	0.9492	94.92%
P-glycoprotein substrate	-	0.8948	89.48%
CYP3A4 substrate	+	0.5589	55.89%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.7719	77.19%
CYP3A4 inhibition	-	0.9465	94.65%
CYP2C9 inhibition	-	0.7773	77.73%
CYP2C19 inhibition	-	0.7992	79.92%
CYP2D6 inhibition	-	0.9441	94.41%
CYP1A2 inhibition	-	0.7854	78.54%
CYP2C8 inhibition	-	0.8423	84.23%
CYP inhibitory promiscuity	-	0.9657	96.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6681	66.81%
Eye corrosion	-	0.9777	97.77%
Eye irritation	+	0.7677	76.77%
Skin irritation	-	0.7763	77.63%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4753	47.53%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5549	55.49%
skin sensitisation	-	0.7198	71.98%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7304	73.04%
Estrogen receptor binding	-	0.5532	55.32%
Androgen receptor binding	+	0.6115	61.15%
Thyroid receptor binding	-	0.5694	56.94%
Glucocorticoid receptor binding	+	0.5467	54.67%
Aromatase binding	-	0.6177	61.77%
PPAR gamma	-	0.7871	78.71%
Honey bee toxicity	-	0.9107	91.07%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4481	44.81%

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	96.23%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.12%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.30%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.21%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	87.00%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.30%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	85.07%	95.93%
CHEMBL206	P03372	Estrogen receptor alpha	84.88%	97.64%
CHEMBL2996	Q05655	Protein kinase C delta	83.90%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.23%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.00%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	81.50%	95.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.25%	96.61%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.42%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586557
• LOTUS: LTS0116915
• wikiData: Q77508942