Phenol, 4-(3-hydroxy-2-propen-1-yl)-2-methoxy-

Details

• Internal ID: c93be6ca-e8db-4022-af94-d0e65dfd1fe8
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-(3-hydroxyprop-2-enyl)-2-methoxyphenol
• InChI: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2,4-7,11-12H,3H2,1H3
• InChI Key: COZBGKLOQYBHKN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• Phenol, 4-(3-hydroxy-2-propen-1-yl)-2-methoxy-
• SCHEMBL1360250
• (4-hydroxy-3-methoxyphenyl)-2-propen-3-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7654	76.54%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7951	79.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8922	89.22%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9173	91.73%
P-glycoprotein inhibitior	-	0.9811	98.11%
P-glycoprotein substrate	-	0.9038	90.38%
CYP3A4 substrate	-	0.6349	63.49%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	+	0.3479	34.79%
CYP3A4 inhibition	-	0.9022	90.22%
CYP2C9 inhibition	-	0.5965	59.65%
CYP2C19 inhibition	+	0.5169	51.69%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	-	0.6055	60.55%
CYP2C8 inhibition	+	0.6777	67.77%
CYP inhibitory promiscuity	+	0.5783	57.83%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.7564	75.64%
Carcinogenicity (trinary)	Non-required	0.5428	54.28%
Eye corrosion	+	0.6118	61.18%
Eye irritation	+	0.9831	98.31%
Skin irritation	+	0.7037	70.37%
Skin corrosion	-	0.6117	61.17%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6512	65.12%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.7717	77.17%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7607	76.07%
Acute Oral Toxicity (c)	III	0.7844	78.44%
Estrogen receptor binding	-	0.6797	67.97%
Androgen receptor binding	-	0.8276	82.76%
Thyroid receptor binding	-	0.7931	79.31%
Glucocorticoid receptor binding	-	0.6888	68.88%
Aromatase binding	-	0.7911	79.11%
PPAR gamma	-	0.7040	70.40%
Honey bee toxicity	-	0.9294	92.94%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8798	87.98%

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	97.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.34%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.08%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.71%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.24%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.74%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.28%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	86.63%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.47%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.76%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.70%	96.95%
CHEMBL3194	P02766	Transthyretin	82.24%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.73%	95.89%

Plants that contains it

• Colchicum kotschyi

Cross-Links

• PubChem: 67004927
• LOTUS: LTS0260600
• wikiData: Q104967382