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

Details

• Internal ID: 98b242fe-8eb0-434e-8687-12c80f466e47
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [(3aR,4S,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulen-6-yl]methanol
• SMILES (Canonical): CC1C=C(C(=CC2C1CC(C2)(C)C)CO)CO
• SMILES (Isomeric): C[C@@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)CO
• InChI: InChI=1S/C15H24O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,10-11,14,16-17H,6-9H2,1-3H3/t10-,11-,14-/m1/s1
• InChI Key: YFVJPBYYCUEIKS-JTNHKYCSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.53
• 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	+	0.9834	98.34%
Caco-2	+	0.8842	88.42%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7505	75.05%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9067	90.67%
OATP1B3 inhibitior	+	0.9181	91.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8593	85.93%
BSEP inhibitior	-	0.9109	91.09%
P-glycoprotein inhibitior	-	0.9425	94.25%
P-glycoprotein substrate	-	0.8876	88.76%
CYP3A4 substrate	-	0.5366	53.66%
CYP2C9 substrate	-	0.7951	79.51%
CYP2D6 substrate	-	0.7745	77.45%
CYP3A4 inhibition	-	0.8366	83.66%
CYP2C9 inhibition	-	0.8131	81.31%
CYP2C19 inhibition	-	0.7752	77.52%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	-	0.7917	79.17%
CYP2C8 inhibition	-	0.9051	90.51%
CYP inhibitory promiscuity	-	0.6705	67.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7817	78.17%
Carcinogenicity (trinary)	Non-required	0.6205	62.05%
Eye corrosion	-	0.9379	93.79%
Eye irritation	-	0.8528	85.28%
Skin irritation	-	0.6234	62.34%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.6732	67.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.4902	49.02%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5949	59.49%
skin sensitisation	-	0.5700	57.00%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5755	57.55%
Acute Oral Toxicity (c)	III	0.7160	71.60%
Estrogen receptor binding	-	0.7601	76.01%
Androgen receptor binding	-	0.7132	71.32%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7911	79.11%
Aromatase binding	-	0.7762	77.62%
PPAR gamma	-	0.8203	82.03%
Honey bee toxicity	-	0.8847	88.47%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9841	98.41%

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	96.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.01%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.91%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.11%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.89%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.11%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22212474
• NPASS: NPC27077