2-Propen-1-ol, 3-(3,4-dimethoxyphenyl)-

Details

• Internal ID: 85b304bd-54ee-4557-b61c-1131ed0b0be9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
• SMILES (Canonical): COC1=C(C=C(C=C1)C=CCO)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C=CCO)OC
• InChI: InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8,12H,7H2,1-2H3
• InChI Key: OYICGYUCCHVYRR-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• OYICGYUCCHVYRR-UHFFFAOYSA-N
• DTXSID001025104
• AKOS017341551
• NCI60_008541

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8979	89.79%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8669	86.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9743	97.43%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7133	71.33%
P-glycoprotein inhibitior	-	0.9812	98.12%
P-glycoprotein substrate	-	0.9352	93.52%
CYP3A4 substrate	-	0.6535	65.35%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.6860	68.60%
CYP3A4 inhibition	-	0.6760	67.60%
CYP2C9 inhibition	-	0.9445	94.45%
CYP2C19 inhibition	-	0.6653	66.53%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.5244	52.44%
CYP2C8 inhibition	-	0.6380	63.80%
CYP inhibitory promiscuity	-	0.5453	54.53%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.6926	69.26%
Eye corrosion	-	0.6863	68.63%
Eye irritation	+	0.9599	95.99%
Skin irritation	+	0.6007	60.07%
Skin corrosion	-	0.9038	90.38%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5330	53.30%
Micronuclear	-	0.8027	80.27%
Hepatotoxicity	-	0.5736	57.36%
skin sensitisation	+	0.7638	76.38%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.7031	70.31%
Acute Oral Toxicity (c)	III	0.8200	82.00%
Estrogen receptor binding	-	0.5985	59.85%
Androgen receptor binding	-	0.5503	55.03%
Thyroid receptor binding	-	0.7229	72.29%
Glucocorticoid receptor binding	-	0.7576	75.76%
Aromatase binding	-	0.7497	74.97%
PPAR gamma	-	0.8493	84.93%
Honey bee toxicity	-	0.9603	96.03%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.7556	75.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.20%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.75%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.18%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.53%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.20%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.41%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	84.39%	90.20%

Plants that contains it

• Asarum heterotropoides
• Boronia pinnata
• Fagraea berteroana
• Juniperus thurifera
• Macrosolen globosus

Cross-Links

• PubChem: 362711
• LOTUS: LTS0116090
• wikiData: Q105203321