4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: 3bd3dce7-23d9-449c-aad8-5570301bd8d4
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C12H14O4/c1-6-3-9(13)11-8(12(6)15)4-7(16-2)5-10(11)14/h4-6,12,14-15H,3H2,1-2H3
• InChI Key: SAILRNIIGOBTGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5391	53.91%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8500	85.00%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9291	92.91%
OATP1B3 inhibitior	+	0.9734	97.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8982	89.82%
P-glycoprotein inhibitior	-	0.9554	95.54%
P-glycoprotein substrate	-	0.9192	91.92%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7707	77.07%
CYP3A4 inhibition	-	0.6285	62.85%
CYP2C9 inhibition	-	0.6116	61.16%
CYP2C19 inhibition	+	0.6530	65.30%
CYP2D6 inhibition	-	0.7035	70.35%
CYP1A2 inhibition	+	0.9661	96.61%
CYP2C8 inhibition	-	0.8365	83.65%
CYP inhibitory promiscuity	-	0.6182	61.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8044	80.44%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.9705	97.05%
Eye irritation	-	0.7295	72.95%
Skin irritation	-	0.6329	63.29%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7928	79.28%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6065	60.65%
skin sensitisation	-	0.8482	84.82%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4826	48.26%
Acute Oral Toxicity (c)	III	0.4245	42.45%
Estrogen receptor binding	-	0.7815	78.15%
Androgen receptor binding	+	0.5397	53.97%
Thyroid receptor binding	-	0.5773	57.73%
Glucocorticoid receptor binding	+	0.6685	66.85%
Aromatase binding	-	0.8310	83.10%
PPAR gamma	+	0.5345	53.45%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9544	95.44%

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	97.62%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.96%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.73%	99.15%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	90.55%	92.68%
CHEMBL4208	P20618	Proteasome component C5	88.12%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.94%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.05%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.15%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.97%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.35%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.18%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.14%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.86%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.77%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064306
• LOTUS: LTS0194915
• wikiData: Q104197106