5,6,7-Trimethoxyphenanthrene-2,10-diol

Details

• Internal ID: 02ceafaa-8a15-4aa9-bcc8-3b572d83a5a5
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 5,6,7-trimethoxyphenanthrene-2,10-diol
• InChI: InChI=1S/C17H16O5/c1-20-14-7-9-6-13(19)12-8-10(18)4-5-11(12)15(9)17(22-3)16(14)21-2/h4-8,18-19H,1-3H3
• InChI Key: RAOVRJTUJVMJOT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.8459	84.59%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7244	72.44%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4874	48.74%
P-glycoprotein inhibitior	-	0.7885	78.85%
P-glycoprotein substrate	-	0.6835	68.35%
CYP3A4 substrate	-	0.5262	52.62%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	+	0.4916	49.16%
CYP3A4 inhibition	-	0.7856	78.56%
CYP2C9 inhibition	-	0.8695	86.95%
CYP2C19 inhibition	-	0.6087	60.87%
CYP2D6 inhibition	-	0.8156	81.56%
CYP1A2 inhibition	+	0.9131	91.31%
CYP2C8 inhibition	+	0.8036	80.36%
CYP inhibitory promiscuity	+	0.5736	57.36%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.5053	50.53%
Eye corrosion	-	0.9826	98.26%
Eye irritation	+	0.8668	86.68%
Skin irritation	-	0.6693	66.93%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8605	86.05%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6954	69.54%
Acute Oral Toxicity (c)	III	0.4932	49.32%
Estrogen receptor binding	+	0.8737	87.37%
Androgen receptor binding	+	0.6701	67.01%
Thyroid receptor binding	+	0.7588	75.88%
Glucocorticoid receptor binding	+	0.7008	70.08%
Aromatase binding	+	0.7527	75.27%
PPAR gamma	+	0.6493	64.93%
Honey bee toxicity	-	0.9088	90.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6851	68.51%
Fish aquatic toxicity	+	0.9563	95.63%

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	97.46%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.62%	89.62%
CHEMBL4040	P28482	MAP kinase ERK2	90.55%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.54%	94.00%
CHEMBL2535	P11166	Glucose transporter	89.06%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.28%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	88.27%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.24%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.01%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.94%	99.15%
CHEMBL1255126	O15151	Protein Mdm4	85.78%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.43%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.06%	91.79%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.47%	92.68%

Plants that contains it

• Bulbophyllum gymnopus

Cross-Links

• PubChem: 13964047
• LOTUS: LTS0005813
• wikiData: Q105232763