(4S)-5-hydroxy-4-methoxy-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: da1b1024-1bb9-410a-88f8-3a4ea3f983f2
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4S)-5-hydroxy-4-methoxy-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C11H12O3/c1-14-10-6-5-8(12)7-3-2-4-9(13)11(7)10/h2-4,10,13H,5-6H2,1H3/t10-/m0/s1
• InChI Key: DLAOANUIPRSQCX-JTQLQIEISA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6160	61.60%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8305	83.05%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9554	95.54%
OATP1B3 inhibitior	+	0.9835	98.35%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9382	93.82%
P-glycoprotein inhibitior	-	0.9804	98.04%
P-glycoprotein substrate	-	0.8464	84.64%
CYP3A4 substrate	+	0.5144	51.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7428	74.28%
CYP3A4 inhibition	-	0.8472	84.72%
CYP2C9 inhibition	-	0.7433	74.33%
CYP2C19 inhibition	+	0.6776	67.76%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	+	0.9539	95.39%
CYP2C8 inhibition	-	0.7516	75.16%
CYP inhibitory promiscuity	-	0.7093	70.93%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8232	82.32%
Carcinogenicity (trinary)	Non-required	0.4803	48.03%
Eye corrosion	-	0.9456	94.56%
Eye irritation	+	0.8404	84.04%
Skin irritation	+	0.6010	60.10%
Skin corrosion	-	0.9102	91.02%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6874	68.74%
Micronuclear	-	0.8051	80.51%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.8889	88.89%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6152	61.52%
Acute Oral Toxicity (c)	III	0.6450	64.50%
Estrogen receptor binding	-	0.7601	76.01%
Androgen receptor binding	-	0.6244	62.44%
Thyroid receptor binding	-	0.7720	77.20%
Glucocorticoid receptor binding	-	0.8612	86.12%
Aromatase binding	-	0.9426	94.26%
PPAR gamma	-	0.5351	53.51%
Honey bee toxicity	-	0.9304	93.04%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7699	76.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.73%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.36%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.56%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.14%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.98%	82.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.34%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.30%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.08%	92.94%
CHEMBL2535	P11166	Glucose transporter	84.49%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.72%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.43%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.58%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.16%	96.00%
CHEMBL2056	P21728	Dopamine D1 receptor	81.02%	91.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.65%	86.33%

Plants that contains it

• Engelhardia roxburghiana

Cross-Links

• PubChem: 11355988
• LOTUS: LTS0208515
• wikiData: Q104984033