3-Methoxyphenanthrene-2,7-diol

Details

• Internal ID: b676acb3-859f-4068-a69f-d24d4cad6ec8
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 3-methoxyphenanthrene-2,7-diol
• InChI: InChI=1S/C15H12O3/c1-18-15-8-13-10(7-14(15)17)3-2-9-6-11(16)4-5-12(9)13/h2-8,16-17H,1H3
• InChI Key: WMBSSNXHFWLISO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 3
• 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	+	0.9959	99.59%
Caco-2	+	0.9423	94.23%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8151	81.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4896	48.96%
P-glycoprotein inhibitior	-	0.9261	92.61%
P-glycoprotein substrate	-	0.7960	79.60%
CYP3A4 substrate	-	0.6015	60.15%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	+	0.4916	49.16%
CYP3A4 inhibition	-	0.8749	87.49%
CYP2C9 inhibition	+	0.7679	76.79%
CYP2C19 inhibition	+	0.7625	76.25%
CYP2D6 inhibition	-	0.8723	87.23%
CYP1A2 inhibition	+	0.9237	92.37%
CYP2C8 inhibition	+	0.6663	66.63%
CYP inhibitory promiscuity	+	0.6515	65.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8038	80.38%
Carcinogenicity (trinary)	Warning	0.5402	54.02%
Eye corrosion	-	0.9572	95.72%
Eye irritation	+	0.9782	97.82%
Skin irritation	+	0.6315	63.15%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6859	68.59%
Micronuclear	+	0.5759	57.59%
Hepatotoxicity	-	0.5928	59.28%
skin sensitisation	-	0.6972	69.72%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6593	65.93%
Acute Oral Toxicity (c)	III	0.7209	72.09%
Estrogen receptor binding	+	0.8725	87.25%
Androgen receptor binding	+	0.8035	80.35%
Thyroid receptor binding	+	0.6684	66.84%
Glucocorticoid receptor binding	+	0.7996	79.96%
Aromatase binding	+	0.8316	83.16%
PPAR gamma	+	0.7116	71.16%
Honey bee toxicity	-	0.9492	94.92%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6851	68.51%
Fish aquatic toxicity	+	0.9343	93.43%

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	96.32%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.86%	89.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.45%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.41%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.18%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.43%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.58%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.49%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	84.98%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.75%	99.15%
CHEMBL4208	P20618	Proteasome component C5	83.22%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.91%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	81.66%	90.20%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.07%	91.79%

Plants that contains it

• Marchantia polymorpha

Cross-Links

• PubChem: 129861865
• LOTUS: LTS0235454
• wikiData: Q105308428