5-Ethenyl-2,7-dimethoxy-1,6-dimethylphenanthrene

Details

• Internal ID: 192d687a-ff00-4f27-84b3-f729a0a7246a
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: 5-ethenyl-2,7-dimethoxy-1,6-dimethylphenanthrene
• InChI: InChI=1S/C20H20O2/c1-6-15-12(2)19(22-5)11-14-7-8-16-13(3)18(21-4)10-9-17(16)20(14)15/h6-11H,1H2,2-5H3
• InChI Key: RPQQDJRIZQZQDN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₂
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.146329876 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9193	91.93%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9804	98.04%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6681	66.81%
P-glycoprotein inhibitior	-	0.6416	64.16%
P-glycoprotein substrate	-	0.7903	79.03%
CYP3A4 substrate	-	0.5817	58.17%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	+	0.3717	37.17%
CYP3A4 inhibition	+	0.5056	50.56%
CYP2C9 inhibition	-	0.6575	65.75%
CYP2C19 inhibition	+	0.6490	64.90%
CYP2D6 inhibition	-	0.9071	90.71%
CYP1A2 inhibition	+	0.9486	94.86%
CYP2C8 inhibition	+	0.6911	69.11%
CYP inhibitory promiscuity	+	0.8190	81.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7816	78.16%
Carcinogenicity (trinary)	Non-required	0.4452	44.52%
Eye corrosion	-	0.9721	97.21%
Eye irritation	+	0.8537	85.37%
Skin irritation	-	0.8004	80.04%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7240	72.40%
Micronuclear	-	0.6423	64.23%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.5103	51.03%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8913	89.13%
Acute Oral Toxicity (c)	III	0.6425	64.25%
Estrogen receptor binding	+	0.9397	93.97%
Androgen receptor binding	+	0.6367	63.67%
Thyroid receptor binding	+	0.8564	85.64%
Glucocorticoid receptor binding	+	0.7653	76.53%
Aromatase binding	+	0.8661	86.61%
PPAR gamma	+	0.6403	64.03%
Honey bee toxicity	-	0.8142	81.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.66%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.20%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.45%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.09%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.75%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	85.51%	90.20%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.70%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.21%	97.21%
CHEMBL4040	P28482	MAP kinase ERK2	81.89%	83.82%
CHEMBL2581	P07339	Cathepsin D	81.70%	98.95%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	80.74%	94.67%
CHEMBL240	Q12809	HERG	80.73%	89.76%

Plants that contains it

• Juncus acutus

Cross-Links

• PubChem: 11000837
• LOTUS: LTS0056387
• wikiData: Q105242920