CID 596370

Details

• Internal ID: b9d31284-13d2-42fb-8bde-27c95f806113
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-methoxy-5-prop-1-enylphenol
• SMILES (Canonical): CC=CC1=CC(=C(C=C1)OC)O
• SMILES (Isomeric): CC=CC1=CC(=C(C=C1)OC)O
• InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3
• InChI Key: LHJZSWVADJCBNI-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• SCHEMBL1682625
• DTXSID90862058
• AKOS030228164

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9140	91.40%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7978	79.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9198	91.98%
OATP1B3 inhibitior	+	0.9842	98.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8263	82.63%
P-glycoprotein inhibitior	-	0.9799	97.99%
P-glycoprotein substrate	-	0.9376	93.76%
CYP3A4 substrate	-	0.6625	66.25%
CYP2C9 substrate	+	0.6090	60.90%
CYP2D6 substrate	-	0.6893	68.93%
CYP3A4 inhibition	-	0.8824	88.24%
CYP2C9 inhibition	-	0.9566	95.66%
CYP2C19 inhibition	-	0.6639	66.39%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	-	0.5197	51.97%
CYP2C8 inhibition	+	0.4917	49.17%
CYP inhibitory promiscuity	-	0.5990	59.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7349	73.49%
Carcinogenicity (trinary)	Non-required	0.5515	55.15%
Eye corrosion	+	0.7645	76.45%
Eye irritation	+	0.9790	97.90%
Skin irritation	+	0.8572	85.72%
Skin corrosion	-	0.6213	62.13%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5389	53.89%
Micronuclear	-	0.7667	76.67%
Hepatotoxicity	-	0.5303	53.03%
skin sensitisation	+	0.9461	94.61%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.7023	70.23%
Acute Oral Toxicity (c)	III	0.8899	88.99%
Estrogen receptor binding	+	0.6176	61.76%
Androgen receptor binding	-	0.6226	62.26%
Thyroid receptor binding	-	0.7295	72.95%
Glucocorticoid receptor binding	-	0.7719	77.19%
Aromatase binding	-	0.8144	81.44%
PPAR gamma	-	0.7014	70.14%
Honey bee toxicity	-	0.9373	93.73%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8290	82.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.40%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.93%	91.11%
CHEMBL3194	P02766	Transthyretin	93.15%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.90%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.48%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.91%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.36%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	84.42%	90.20%
CHEMBL4208	P20618	Proteasome component C5	83.79%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.53%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.40%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.81%	89.62%

Plants that contains it

• Conioselinum anthriscoides
• Garcinia gummi-gutta
• Ligusticum officinale
• Moronobea coccinea
• Osmorhiza aristata
• Perilla frutescens var. hirtella
• Sesamum indicum
• Symphonia globulifera

Cross-Links

• PubChem: 596370
• NPASS: NPC63756
• LOTUS: LTS0171408
• wikiData: Q105218846