(3S)-5-[(1S,2S,4aS,8aR)-4a-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol

Details

• Internal ID: c78f1a41-471f-41ad-950e-172903389396
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S)-5-[(1S,2S,4aS,8aR)-4a-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol
• InChI: InChI=1S/C19H34O2/c1-15(9-13-20)7-11-18(3)16(2)8-12-19(14-21)10-5-4-6-17(18)19/h5,10,15-17,20-21H,4,6-9,11-14H2,1-3H3/t15-,16-,17+,18-,19-/m0/s1
• InChI Key: NRAGUAXKFOTXTI-OYSTVDSJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₂
• Molecular Weight: 294.50 g/mol
• Exact Mass: 294.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.7262	72.62%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6257	62.57%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8840	88.40%
OATP1B3 inhibitior	+	0.9149	91.49%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5593	55.93%
BSEP inhibitior	-	0.5934	59.34%
P-glycoprotein inhibitior	-	0.8910	89.10%
P-glycoprotein substrate	-	0.6770	67.70%
CYP3A4 substrate	+	0.5745	57.45%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.7565	75.65%
CYP3A4 inhibition	-	0.6978	69.78%
CYP2C9 inhibition	-	0.8140	81.40%
CYP2C19 inhibition	-	0.7776	77.76%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.7121	71.21%
CYP2C8 inhibition	-	0.8238	82.38%
CYP inhibitory promiscuity	-	0.8158	81.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6678	66.78%
Eye corrosion	-	0.9510	95.10%
Eye irritation	-	0.9120	91.20%
Skin irritation	-	0.7780	77.80%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4775	47.75%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5980	59.80%
skin sensitisation	-	0.5673	56.73%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8187	81.87%
Acute Oral Toxicity (c)	III	0.7518	75.18%
Estrogen receptor binding	+	0.8307	83.07%
Androgen receptor binding	-	0.5877	58.77%
Thyroid receptor binding	+	0.7719	77.19%
Glucocorticoid receptor binding	+	0.5967	59.67%
Aromatase binding	+	0.6205	62.05%
PPAR gamma	-	0.5488	54.88%
Honey bee toxicity	-	0.8835	88.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9581	95.81%

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	97.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.26%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.30%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	84.44%	95.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.62%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	82.99%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.92%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.77%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	81.65%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.16%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.65%	90.17%
CHEMBL2885	P07451	Carbonic anhydrase III	80.31%	87.45%

Plants that contains it

• Cistus monspeliensis

Cross-Links

• PubChem: 162909041
• LOTUS: LTS0059599
• wikiData: Q105184220