4-[2-(3-Hydroxyphenyl)ethenyl]-3-methoxybenzene-1,2-diol

Details

• Internal ID: 5c716609-3b98-46c3-a225-ff97f777827e
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 4-[2-(3-hydroxyphenyl)ethenyl]-3-methoxybenzene-1,2-diol
• InChI: InChI=1S/C15H14O4/c1-19-15-11(7-8-13(17)14(15)18)6-5-10-3-2-4-12(16)9-10/h2-9,16-18H,1H3
• InChI Key: HOXHKPYOQFWWTL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.8082	80.82%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7165	71.65%
OATP2B1 inhibitior	-	0.5749	57.49%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9898	98.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7041	70.41%
P-glycoprotein inhibitior	-	0.9069	90.69%
P-glycoprotein substrate	-	0.9241	92.41%
CYP3A4 substrate	-	0.5611	56.11%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.6932	69.32%
CYP3A4 inhibition	-	0.7698	76.98%
CYP2C9 inhibition	-	0.5545	55.45%
CYP2C19 inhibition	-	0.6133	61.33%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	+	0.9053	90.53%
CYP2C8 inhibition	+	0.6632	66.32%
CYP inhibitory promiscuity	+	0.7054	70.54%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7594	75.94%
Carcinogenicity (trinary)	Non-required	0.5081	50.81%
Eye corrosion	-	0.9648	96.48%
Eye irritation	+	0.9564	95.64%
Skin irritation	-	0.5869	58.69%
Skin corrosion	-	0.7634	76.34%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4934	49.34%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5553	55.53%
skin sensitisation	-	0.5350	53.50%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.9032	90.32%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	+	0.8614	86.14%
Androgen receptor binding	+	0.7798	77.98%
Thyroid receptor binding	+	0.7832	78.32%
Glucocorticoid receptor binding	+	0.7423	74.23%
Aromatase binding	+	0.8796	87.96%
PPAR gamma	+	0.7452	74.52%
Honey bee toxicity	-	0.9319	93.19%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9779	97.79%

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	99.41%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.29%	86.33%
CHEMBL3194	P02766	Transthyretin	94.05%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.40%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.09%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.08%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.93%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	86.61%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.39%	91.71%
CHEMBL2535	P11166	Glucose transporter	85.17%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.58%	99.17%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.00%	98.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.55%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162946862
• LOTUS: LTS0226577
• wikiData: Q105031576