2-(1-Hydroxy-1-phenylpropan-2-yl)-4,5-dimethoxyphenol

Details

• Internal ID: 8d43ab63-8478-483e-9133-ac94972cc1bd
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2-(1-hydroxy-1-phenylpropan-2-yl)-4,5-dimethoxyphenol
• InChI: InChI=1S/C17H20O4/c1-11(17(19)12-7-5-4-6-8-12)13-9-15(20-2)16(21-3)10-14(13)18/h4-11,17-19H,1-3H3
• InChI Key: ONLQTGWBJDVDQM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9781	97.81%
Caco-2	+	0.6797	67.97%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8254	82.54%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9083	90.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5974	59.74%
P-glycoprotein inhibitior	-	0.6424	64.24%
P-glycoprotein substrate	-	0.8136	81.36%
CYP3A4 substrate	-	0.6083	60.83%
CYP2C9 substrate	-	0.5598	55.98%
CYP2D6 substrate	+	0.4090	40.90%
CYP3A4 inhibition	-	0.8259	82.59%
CYP2C9 inhibition	-	0.9088	90.88%
CYP2C19 inhibition	+	0.5095	50.95%
CYP2D6 inhibition	-	0.8544	85.44%
CYP1A2 inhibition	+	0.6962	69.62%
CYP2C8 inhibition	-	0.8639	86.39%
CYP inhibitory promiscuity	+	0.6219	62.19%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7350	73.50%
Carcinogenicity (trinary)	Non-required	0.6025	60.25%
Eye corrosion	-	0.9625	96.25%
Eye irritation	-	0.8634	86.34%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4133	41.33%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5675	56.75%
skin sensitisation	-	0.8476	84.76%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.7900	79.00%
Acute Oral Toxicity (c)	III	0.6322	63.22%
Estrogen receptor binding	-	0.5147	51.47%
Androgen receptor binding	-	0.7190	71.90%
Thyroid receptor binding	+	0.7095	70.95%
Glucocorticoid receptor binding	+	0.6261	62.61%
Aromatase binding	-	0.5318	53.18%
PPAR gamma	+	0.6345	63.45%
Honey bee toxicity	-	0.8368	83.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9510	95.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.82%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	92.06%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.82%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.97%	98.75%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.04%	94.08%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.19%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.55%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.98%	96.00%
CHEMBL4208	P20618	Proteasome component C5	82.70%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.02%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.63%	94.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.37%	89.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.76%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.52%	95.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.16%	100.00%

Plants that contains it

• Dalbergia cochinchinensis

Cross-Links

• PubChem: 10913202
• LOTUS: LTS0230031
• wikiData: Q105194883