Verimol I

Details

• Internal ID: 8a18a598-1b57-41ba-bc7f-7f6330e1ab1a
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: [(E)-3-(4-methoxyphenyl)prop-2-enyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC1=CC=C(C=C1)OC
• SMILES (Isomeric): CC(=O)OC/C=C/C1=CC=C(C=C1)OC
• InChI: InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+
• InChI Key: XQNPFRPIWBMLRN-ONEGZZNKSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• bmse010147
• [(E)-3-(4-methoxyphenyl)prop-2-enyl] Acetate
• (e)-p-methoxycinnamyl acetate
• SCHEMBL4667901
• CHEBI:191514
• 4-methoxy cinnamyl alcohol acetate
• DTXSID501215320
• p-Methoxy coumaryl alcohol acetate
• 53484-54-1
• 3-(4-Methoxyphenyl)-2-propene-1-ol acetate
• (2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate
• 2-Propen-1-ol, 3-(4-methoxyphenyl)-, 1-acetate, (2E)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9159	91.59%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9007	90.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9645	96.45%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6777	67.77%
P-glycoprotein inhibitior	-	0.9726	97.26%
P-glycoprotein substrate	-	0.9802	98.02%
CYP3A4 substrate	-	0.5859	58.59%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.9211	92.11%
CYP2C9 inhibition	-	0.9644	96.44%
CYP2C19 inhibition	-	0.8293	82.93%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	+	0.7627	76.27%
CYP2C8 inhibition	-	0.8938	89.38%
CYP inhibitory promiscuity	-	0.6207	62.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6487	64.87%
Carcinogenicity (trinary)	Non-required	0.7212	72.12%
Eye corrosion	-	0.8146	81.46%
Eye irritation	+	0.9874	98.74%
Skin irritation	+	0.5176	51.76%
Skin corrosion	-	0.9890	98.90%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5521	55.21%
Micronuclear	-	0.8052	80.52%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6836	68.36%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5746	57.46%
Acute Oral Toxicity (c)	III	0.7467	74.67%
Estrogen receptor binding	+	0.5506	55.06%
Androgen receptor binding	+	0.6149	61.49%
Thyroid receptor binding	-	0.8379	83.79%
Glucocorticoid receptor binding	-	0.6207	62.07%
Aromatase binding	+	0.7117	71.17%
PPAR gamma	-	0.8914	89.14%
Honey bee toxicity	-	0.9585	95.85%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9666	96.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.39%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.46%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.12%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.04%	90.00%

Plants that contains it

• Albizia julibrissin
• Anacardium occidentale
• Anchusa officinalis
• Caryopteris mongholica
• Dalbergia rubiginosa
• Euphorbia kansui
• Illicium verum
• Mappia nimmoniana
• Mesembryanthemum tortuosum
• Satureja atropatana

Cross-Links

• PubChem: 10932638
• NPASS: NPC118636
• LOTUS: LTS0061283
• wikiData: Q76416249