1-Methoxyphenanthrene-2,7-diol

Details

• Internal ID: e9c04193-962e-4ac8-8bbe-2fd14e4e8bdd
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 1-methoxyphenanthrene-2,7-diol
• SMILES (Canonical): COC1=C(C=CC2=C1C=CC3=C2C=CC(=C3)O)O
• SMILES (Isomeric): COC1=C(C=CC2=C1C=CC3=C2C=CC(=C3)O)O
• InChI: InChI=1S/C15H12O3/c1-18-15-13-4-2-9-8-10(16)3-5-11(9)12(13)6-7-14(15)17/h2-8,16-17H,1H3
• InChI Key: BBVKCFFVNHBVNK-UHFFFAOYSA-N
• Popularity: 0 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	+	0.9191	91.91%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8151	81.51%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6021	60.21%
P-glycoprotein inhibitior	-	0.9358	93.58%
P-glycoprotein substrate	-	0.8595	85.95%
CYP3A4 substrate	-	0.6112	61.12%
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	+	0.5991	59.91%
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	+	0.9789	97.89%
Skin irritation	+	0.6315	63.15%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5918	59.18%
Micronuclear	+	0.5759	57.59%
Hepatotoxicity	+	0.5197	51.97%
skin sensitisation	-	0.6972	69.72%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6560	65.60%
Acute Oral Toxicity (c)	III	0.7209	72.09%
Estrogen receptor binding	+	0.8624	86.24%
Androgen receptor binding	+	0.8234	82.34%
Thyroid receptor binding	+	0.7279	72.79%
Glucocorticoid receptor binding	+	0.7741	77.41%
Aromatase binding	+	0.8018	80.18%
PPAR gamma	+	0.7201	72.01%
Honey bee toxicity	-	0.9397	93.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
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	97.84%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	94.70%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.38%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	90.91%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.45%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.09%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.80%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.17%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.52%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.90%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.60%	89.62%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.81%	92.68%
CHEMBL2581	P07339	Cathepsin D	80.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.69%	96.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.20%	80.78%

Plants that contains it

• Eulophia nuda

Cross-Links

• PubChem: 162971195
• LOTUS: LTS0108632
• wikiData: Q104923091