2-Methoxy-7,8-dimethylphenanthren-3-ol

Details

• Internal ID: bc828457-1ef7-4a00-884e-5c0197e6e027
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 2-methoxy-7,8-dimethylphenanthren-3-ol
• SMILES (Canonical): CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)OC)O)C
• SMILES (Isomeric): CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)OC)O)C
• InChI: InChI=1S/C17H16O2/c1-10-4-6-14-13(11(10)2)7-5-12-8-17(19-3)16(18)9-15(12)14/h4-9,18H,1-3H3
• InChI Key: DVHLELJSYSJJDC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.32
• H-Bond Acceptor: 2
• 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	+	0.9970	99.70%
Caco-2	+	0.9134	91.34%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7632	76.32%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4691	46.91%
P-glycoprotein inhibitior	-	0.8628	86.28%
P-glycoprotein substrate	-	0.7914	79.14%
CYP3A4 substrate	-	0.5870	58.70%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	+	0.4558	45.58%
CYP3A4 inhibition	-	0.8312	83.12%
CYP2C9 inhibition	-	0.8612	86.12%
CYP2C19 inhibition	+	0.5139	51.39%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	+	0.9242	92.42%
CYP2C8 inhibition	+	0.6468	64.68%
CYP inhibitory promiscuity	-	0.5694	56.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8238	82.38%
Carcinogenicity (trinary)	Non-required	0.4414	44.14%
Eye corrosion	-	0.9778	97.78%
Eye irritation	+	0.8125	81.25%
Skin irritation	-	0.5953	59.53%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3681	36.81%
Micronuclear	-	0.5923	59.23%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.4862	48.62%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7083	70.83%
Acute Oral Toxicity (c)	III	0.7263	72.63%
Estrogen receptor binding	+	0.9405	94.05%
Androgen receptor binding	+	0.5688	56.88%
Thyroid receptor binding	+	0.8051	80.51%
Glucocorticoid receptor binding	+	0.7833	78.33%
Aromatase binding	+	0.8091	80.91%
PPAR gamma	+	0.6927	69.27%
Honey bee toxicity	-	0.9556	95.56%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9209	92.09%

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	95.78%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	94.36%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.69%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.67%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.09%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.37%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.77%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	85.68%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.58%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.37%	93.65%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.24%	92.94%
CHEMBL2581	P07339	Cathepsin D	80.87%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.18%	99.17%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	80.12%	94.67%

Plants that contains it

• Sagotia racemosa

Cross-Links

• PubChem: 71438805
• LOTUS: LTS0055614
• wikiData: Q104990135