3-Ethenyl-6-methoxybenzene-1,2-diol

Details

• Internal ID: d7327995-62fb-45cf-a5a3-ba77e6fef91e
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-ethenyl-6-methoxybenzene-1,2-diol
• SMILES (Canonical): COC1=C(C(=C(C=C1)C=C)O)O
• SMILES (Isomeric): COC1=C(C(=C(C=C1)C=C)O)O
• InChI: InChI=1S/C9H10O3/c1-3-6-4-5-7(12-2)9(11)8(6)10/h3-5,10-11H,1H2,2H3
• InChI Key: KRPXWQJAYIUHCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₃
• Molecular Weight: 166.17 g/mol
• Exact Mass: 166.062994177 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7381	73.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8869	88.69%
OATP1B3 inhibitior	+	0.9886	98.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8900	89.00%
P-glycoprotein inhibitior	-	0.9734	97.34%
P-glycoprotein substrate	-	0.9541	95.41%
CYP3A4 substrate	-	0.6290	62.90%
CYP2C9 substrate	+	0.5639	56.39%
CYP2D6 substrate	-	0.6778	67.78%
CYP3A4 inhibition	-	0.8393	83.93%
CYP2C9 inhibition	-	0.7789	77.89%
CYP2C19 inhibition	-	0.7692	76.92%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	+	0.5187	51.87%
CYP2C8 inhibition	+	0.5188	51.88%
CYP inhibitory promiscuity	-	0.6498	64.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7734	77.34%
Carcinogenicity (trinary)	Non-required	0.4874	48.74%
Eye corrosion	+	0.5411	54.11%
Eye irritation	+	0.9623	96.23%
Skin irritation	+	0.7567	75.67%
Skin corrosion	+	0.5815	58.15%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7320	73.20%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	+	0.7409	74.09%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5830	58.30%
Acute Oral Toxicity (c)	III	0.7952	79.52%
Estrogen receptor binding	-	0.5239	52.39%
Androgen receptor binding	-	0.7039	70.39%
Thyroid receptor binding	-	0.7573	75.73%
Glucocorticoid receptor binding	-	0.7464	74.64%
Aromatase binding	-	0.7688	76.88%
PPAR gamma	-	0.6617	66.17%
Honey bee toxicity	-	0.9295	92.95%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9393	93.93%

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	94.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.67%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	88.22%	90.20%
CHEMBL1951	P21397	Monoamine oxidase A	87.44%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.76%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.78%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.41%	98.95%
CHEMBL3194	P02766	Transthyretin	83.09%	90.71%
CHEMBL4208	P20618	Proteasome component C5	82.52%	90.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.16%	98.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.99%	97.36%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.50%	89.62%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 163102488
• LOTUS: LTS0201370
• wikiData: Q105145161