2-Naphthalenemethanol, decahydro-alpha,alpha,4a,8-tetramethyl-, didehydro deriv., [2R-(2alpha,4aalpha,8abeta)]-

Details

• Internal ID: 1a7dc571-b7d9-478e-9ae0-b85c92930076
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(2S,4aR)-4a,8-dimethyl-2,5,8,8a-tetrahydro-1H-naphthalen-2-yl]propan-2-ol
• InChI: InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h5-7,9,11-13,16H,8,10H2,1-4H3/t11?,12-,13?,15-/m1/s1
• InChI Key: IGDPRNLDNSDIJI-HNQLUHSGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a,8-tetramethyl-, didehydro deriv., [2R-(2.alpha.,4a.alpha.,8a.beta.)]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7057	70.57%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4779	47.79%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9168	91.68%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7860	78.60%
P-glycoprotein inhibitior	-	0.9440	94.40%
P-glycoprotein substrate	-	0.7503	75.03%
CYP3A4 substrate	+	0.5641	56.41%
CYP2C9 substrate	-	0.5509	55.09%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	-	0.7765	77.65%
CYP2C9 inhibition	-	0.6684	66.84%
CYP2C19 inhibition	-	0.5997	59.97%
CYP2D6 inhibition	-	0.9120	91.20%
CYP1A2 inhibition	-	0.7269	72.69%
CYP2C8 inhibition	-	0.7726	77.26%
CYP inhibitory promiscuity	-	0.7441	74.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6089	60.89%
Eye corrosion	-	0.9228	92.28%
Eye irritation	-	0.9226	92.26%
Skin irritation	-	0.5474	54.74%
Skin corrosion	-	0.9183	91.83%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6762	67.62%
skin sensitisation	+	0.7178	71.78%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7790	77.90%
Acute Oral Toxicity (c)	III	0.8231	82.31%
Estrogen receptor binding	-	0.6653	66.53%
Androgen receptor binding	-	0.7331	73.31%
Thyroid receptor binding	-	0.5489	54.89%
Glucocorticoid receptor binding	-	0.5321	53.21%
Aromatase binding	-	0.8365	83.65%
PPAR gamma	-	0.7686	76.86%
Honey bee toxicity	-	0.8050	80.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9867	98.67%

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	99.08%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	96.46%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.61%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.81%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.76%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.24%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.58%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.42%	90.93%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 6432493
• NPASS: NPC8552