2-[6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol

Details

• Internal ID: 28c6a1ca-7259-4c6f-afbc-a92dfdda5f45
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol
• InChI: InChI=1S/C15H26O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,12-13,16-17H,5-10H2,1-3H3
• InChI Key: QNYUIPNTIJJURA-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: 2.40
• 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	+	0.9917	99.17%
Caco-2	+	0.8648	86.48%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6092	60.92%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9190	91.90%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8093	80.93%
BSEP inhibitior	-	0.8766	87.66%
P-glycoprotein inhibitior	-	0.9257	92.57%
P-glycoprotein substrate	-	0.8201	82.01%
CYP3A4 substrate	+	0.5439	54.39%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7775	77.75%
CYP3A4 inhibition	-	0.8108	81.08%
CYP2C9 inhibition	-	0.6269	62.69%
CYP2C19 inhibition	-	0.7496	74.96%
CYP2D6 inhibition	-	0.8957	89.57%
CYP1A2 inhibition	-	0.7259	72.59%
CYP2C8 inhibition	-	0.6824	68.24%
CYP inhibitory promiscuity	-	0.6004	60.04%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6425	64.25%
Eye corrosion	-	0.9549	95.49%
Eye irritation	-	0.5732	57.32%
Skin irritation	-	0.6704	67.04%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5531	55.31%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5974	59.74%
skin sensitisation	+	0.6083	60.83%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7952	79.52%
Acute Oral Toxicity (c)	III	0.6694	66.94%
Estrogen receptor binding	-	0.7511	75.11%
Androgen receptor binding	-	0.5606	56.06%
Thyroid receptor binding	-	0.5063	50.63%
Glucocorticoid receptor binding	+	0.5865	58.65%
Aromatase binding	-	0.7494	74.94%
PPAR gamma	-	0.8813	88.13%
Honey bee toxicity	-	0.9144	91.44%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9521	95.21%

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	99.47%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.52%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.77%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.19%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.56%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.89%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.99%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.58%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56671370
• LOTUS: LTS0011317
• wikiData: Q105224729