[(4S)-6-methyl-4-propan-2-yl-3,4-dihydronaphthalen-1-yl]methanol

Details

• Internal ID: 6055efd4-afd7-4a01-925f-fe06cd523ed3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(4S)-6-methyl-4-propan-2-yl-3,4-dihydronaphthalen-1-yl]methanol
• SMILES (Canonical): CC1=CC2=C(C=C1)C(=CCC2C(C)C)CO
• SMILES (Isomeric): CC1=CC2=C(C=C1)C(=CC[C@H]2C(C)C)CO
• InChI: InChI=1S/C15H20O/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h4-6,8,10,13,16H,7,9H2,1-3H3/t13-/m0/s1
• InChI Key: SQUQSEUADQDUJA-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8328	83.28%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4711	47.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9345	93.45%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7712	77.12%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.6701	67.01%
CYP3A4 substrate	-	0.5680	56.80%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.6790	67.90%
CYP3A4 inhibition	-	0.6541	65.41%
CYP2C9 inhibition	-	0.6253	62.53%
CYP2C19 inhibition	+	0.6673	66.73%
CYP2D6 inhibition	-	0.6419	64.19%
CYP1A2 inhibition	+	0.7135	71.35%
CYP2C8 inhibition	-	0.8979	89.79%
CYP inhibitory promiscuity	+	0.8032	80.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6880	68.80%
Eye corrosion	-	0.9420	94.20%
Eye irritation	-	0.7944	79.44%
Skin irritation	-	0.6027	60.27%
Skin corrosion	-	0.8069	80.69%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7261	72.61%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	+	0.5706	57.06%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7181	71.81%
Acute Oral Toxicity (c)	III	0.7145	71.45%
Estrogen receptor binding	-	0.8583	85.83%
Androgen receptor binding	-	0.5656	56.56%
Thyroid receptor binding	-	0.6871	68.71%
Glucocorticoid receptor binding	-	0.8088	80.88%
Aromatase binding	-	0.7843	78.43%
PPAR gamma	-	0.6710	67.10%
Honey bee toxicity	-	0.9572	95.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.61%	89.62%
CHEMBL4208	P20618	Proteasome component C5	89.46%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.38%	90.71%
CHEMBL260	Q16539	MAP kinase p38 alpha	87.60%	97.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.89%	97.25%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.51%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.80%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.47%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.44%	93.56%
CHEMBL4581	P52732	Kinesin-like protein 1	81.99%	93.18%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.62%	90.24%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 101434803
• LOTUS: LTS0045377
• wikiData: Q105258607