alpha-Kessyl alcohol

Details

• Internal ID: 47e50c64-8220-4625-a261-60008f88d35a
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-ol
• SMILES (Canonical): CC1CC(C2C1CC3CCC2(OC3(C)C)C)O
• SMILES (Isomeric): CC1CC(C2C1CC3CCC2(OC3(C)C)C)O
• InChI: InChI=1S/C15H26O2/c1-9-7-12(16)13-11(9)8-10-5-6-15(13,4)17-14(10,2)3/h9-13,16H,5-8H2,1-4H3
• InChI Key: ZADVMZUKWWMSLQ-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): 29.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• Kessyl alcohol
• .alpha.-Kessyl alcohol
• 3321-65-1
• a-Kessyl alcohol
• DTXSID70312561
• ZADVMZUKWWMSLQ-UHFFFAOYSA-N
• NSC258305
• NSC-258305
• Q67879676
• 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-3-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.8167	81.67%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.6176	61.76%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9288	92.88%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8577	85.77%
P-glycoprotein inhibitior	-	0.9247	92.47%
P-glycoprotein substrate	-	0.7965	79.65%
CYP3A4 substrate	+	0.6062	60.62%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.6839	68.39%
CYP3A4 inhibition	-	0.9665	96.65%
CYP2C9 inhibition	-	0.8098	80.98%
CYP2C19 inhibition	-	0.7885	78.85%
CYP2D6 inhibition	-	0.9563	95.63%
CYP1A2 inhibition	-	0.6864	68.64%
CYP2C8 inhibition	-	0.8151	81.51%
CYP inhibitory promiscuity	-	0.9794	97.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6741	67.41%
Eye corrosion	-	0.9514	95.14%
Eye irritation	+	0.5315	53.15%
Skin irritation	-	0.5549	55.49%
Skin corrosion	-	0.8969	89.69%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6959	69.59%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5542	55.42%
skin sensitisation	-	0.6106	61.06%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6444	64.44%
Acute Oral Toxicity (c)	III	0.7356	73.56%
Estrogen receptor binding	-	0.5349	53.49%
Androgen receptor binding	-	0.5896	58.96%
Thyroid receptor binding	+	0.6430	64.30%
Glucocorticoid receptor binding	-	0.5831	58.31%
Aromatase binding	-	0.6883	68.83%
PPAR gamma	-	0.6433	64.33%
Honey bee toxicity	-	0.7204	72.04%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.5383	53.83%

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	93.69%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.64%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.85%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.53%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.31%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.58%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.19%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.33%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.72%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.97%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.57%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.46%	95.38%
CHEMBL206	P03372	Estrogen receptor alpha	80.33%	97.64%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 318771
• LOTUS: LTS0177729
• wikiData: Q67879676