(4-Methoxyphenyl)methyl heptanoate

Details

• Internal ID: c2f18bc5-6e09-4f0b-9f69-cc404f1751bc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: (4-methoxyphenyl)methyl heptanoate
• SMILES (Canonical): CCCCCCC(=O)OCC1=CC=C(C=C1)OC
• SMILES (Isomeric): CCCCCCC(=O)OCC1=CC=C(C=C1)OC
• InChI: InChI=1S/C15H22O3/c1-3-4-5-6-7-15(16)18-12-13-8-10-14(17-2)11-9-13/h8-11H,3-7,12H2,1-2H3
• InChI Key: WXFXWKOGMWSKOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 71607-51-7
• EINECS 275-692-2
• Anisyl heptanoate
• DTXSID20992170
• WXFXWKOGMWSKOV-UHFFFAOYSA-N
• Heptanoic acid (4-methoxyphenyl)methyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9516	95.16%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8704	87.04%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4650	46.50%
P-glycoprotein inhibitior	-	0.9384	93.84%
P-glycoprotein substrate	-	0.8720	87.20%
CYP3A4 substrate	-	0.5368	53.68%
CYP2C9 substrate	-	0.8132	81.32%
CYP2D6 substrate	-	0.7937	79.37%
CYP3A4 inhibition	-	0.8337	83.37%
CYP2C9 inhibition	-	0.9008	90.08%
CYP2C19 inhibition	-	0.6863	68.63%
CYP2D6 inhibition	-	0.8474	84.74%
CYP1A2 inhibition	+	0.7568	75.68%
CYP2C8 inhibition	+	0.5136	51.36%
CYP inhibitory promiscuity	-	0.7408	74.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7943	79.43%
Carcinogenicity (trinary)	Non-required	0.6511	65.11%
Eye corrosion	-	0.9586	95.86%
Eye irritation	+	0.8390	83.90%
Skin irritation	-	0.9239	92.39%
Skin corrosion	-	0.9926	99.26%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8252	82.52%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6998	69.98%
skin sensitisation	-	0.7988	79.88%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	0.7275	72.75%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.7659	76.59%
Acute Oral Toxicity (c)	III	0.7451	74.51%
Estrogen receptor binding	+	0.5672	56.72%
Androgen receptor binding	+	0.5449	54.49%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6569	65.69%
Aromatase binding	+	0.5726	57.26%
PPAR gamma	-	0.5452	54.52%
Honey bee toxicity	-	0.9801	98.01%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8068	80.68%
Fish aquatic toxicity	+	0.9853	98.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.70%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.43%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.45%	92.08%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.99%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.52%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.99%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.61%	97.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.15%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.00%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.85%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.66%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.38%	96.00%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 3018185
• NPASS: NPC245705