(4S)-4,6,8-trihydroxytetralin-1-one

Details

• Internal ID: cfbb745b-7579-42bc-b14b-61a774551ac2
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4S)-4,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C10H10O4/c11-5-3-6-7(12)1-2-8(13)10(6)9(14)4-5/h3-4,7,11-12,14H,1-2H2/t7-/m0/s1
• InChI Key: YIIXGDYMMKWBPB-ZETCQYMHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• (4S)-4,6,8-trihydroxytetralin-1-one
• (S)-4,6,8-Trihydroxy-3,4-dihydro-1(2H)-naphthalenone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	-	0.7222	72.22%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7728	77.28%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9376	93.76%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9321	93.21%
BSEP inhibitior	-	0.9734	97.34%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9609	96.09%
CYP3A4 substrate	-	0.5736	57.36%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7774	77.74%
CYP3A4 inhibition	+	0.5352	53.52%
CYP2C9 inhibition	-	0.6302	63.02%
CYP2C19 inhibition	+	0.5617	56.17%
CYP2D6 inhibition	-	0.7798	77.98%
CYP1A2 inhibition	+	0.8881	88.81%
CYP2C8 inhibition	-	0.8385	83.85%
CYP inhibitory promiscuity	-	0.7610	76.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9011	90.11%
Carcinogenicity (trinary)	Non-required	0.5641	56.41%
Eye corrosion	-	0.9816	98.16%
Eye irritation	+	0.8437	84.37%
Skin irritation	+	0.5692	56.92%
Skin corrosion	-	0.8762	87.62%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8110	81.10%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	+	0.7551	75.51%
skin sensitisation	-	0.5921	59.21%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6297	62.97%
Acute Oral Toxicity (c)	III	0.7588	75.88%
Estrogen receptor binding	-	0.4852	48.52%
Androgen receptor binding	-	0.5791	57.91%
Thyroid receptor binding	-	0.6081	60.81%
Glucocorticoid receptor binding	+	0.6686	66.86%
Aromatase binding	-	0.7476	74.76%
PPAR gamma	+	0.5966	59.66%
Honey bee toxicity	-	0.8996	89.96%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.6740	67.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.64%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.95%	93.40%
CHEMBL2581	P07339	Cathepsin D	93.49%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.27%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.75%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.90%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.45%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.20%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.34%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.85%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	81.02%	95.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.68%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.60%	90.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.47%	96.00%

Plants that contains it

• Viola philippica

Cross-Links

• PubChem: 44585560
• NPASS: NPC147757
• LOTUS: LTS0203506
• wikiData: Q105348864