[4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol

Details

• Internal ID: 9b51bc56-88ae-4ae5-86fa-4ada2818dea0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [4-(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
• InChI: InChI=1S/C15H26O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h10-12,16-17H,4-9H2,1-3H3
• InChI Key: DUUZWEOWPLXBAR-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: 2.00
• Atomic LogP (AlogP): 2.75
• 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	+	0.9872	98.72%
Caco-2	+	0.6549	65.49%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6711	67.11%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.8987	89.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7593	75.93%
BSEP inhibitior	-	0.9153	91.53%
P-glycoprotein inhibitior	-	0.9084	90.84%
P-glycoprotein substrate	-	0.7660	76.60%
CYP3A4 substrate	+	0.5088	50.88%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8786	87.86%
CYP2C9 inhibition	-	0.7185	71.85%
CYP2C19 inhibition	-	0.7605	76.05%
CYP2D6 inhibition	-	0.9061	90.61%
CYP1A2 inhibition	-	0.7800	78.00%
CYP2C8 inhibition	-	0.7623	76.23%
CYP inhibitory promiscuity	-	0.7177	71.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6100	61.00%
Eye corrosion	-	0.9547	95.47%
Eye irritation	+	0.7558	75.58%
Skin irritation	-	0.7017	70.17%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4686	46.86%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.4930	49.30%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6451	64.51%
Acute Oral Toxicity (c)	III	0.5874	58.74%
Estrogen receptor binding	-	0.5978	59.78%
Androgen receptor binding	-	0.6293	62.93%
Thyroid receptor binding	-	0.5563	55.63%
Glucocorticoid receptor binding	-	0.6382	63.82%
Aromatase binding	-	0.7467	74.67%
PPAR gamma	-	0.7773	77.73%
Honey bee toxicity	-	0.9530	95.30%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9828	98.28%

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	97.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.31%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.68%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.51%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	86.79%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.68%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.60%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%
CHEMBL206	P03372	Estrogen receptor alpha	80.24%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162936366
• LOTUS: LTS0038135
• wikiData: Q103818725