(4-Hydroxy-2-methoxy-6-pentylphenyl) acetate

Details

• Internal ID: 30fd982e-f8a4-4c97-a13e-7be1e211f11f
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (4-hydroxy-2-methoxy-6-pentylphenyl) acetate
• InChI: InChI=1S/C14H20O4/c1-4-5-6-7-11-8-12(16)9-13(17-3)14(11)18-10(2)15/h8-9,16H,4-7H2,1-3H3
• InChI Key: LBZKDNURWWGSME-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9780	97.80%
Caco-2	+	0.9152	91.52%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8536	85.36%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8927	89.27%
OATP1B3 inhibitior	+	0.9123	91.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6143	61.43%
P-glycoprotein inhibitior	-	0.9038	90.38%
P-glycoprotein substrate	-	0.6813	68.13%
CYP3A4 substrate	+	0.5107	51.07%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.7795	77.95%
CYP3A4 inhibition	-	0.8012	80.12%
CYP2C9 inhibition	-	0.6840	68.40%
CYP2C19 inhibition	-	0.5251	52.51%
CYP2D6 inhibition	-	0.8477	84.77%
CYP1A2 inhibition	-	0.6280	62.80%
CYP2C8 inhibition	+	0.7624	76.24%
CYP inhibitory promiscuity	-	0.7570	75.70%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.6958	69.58%
Carcinogenicity (trinary)	Non-required	0.6639	66.39%
Eye corrosion	-	0.9630	96.30%
Eye irritation	+	0.7532	75.32%
Skin irritation	-	0.6981	69.81%
Skin corrosion	-	0.9308	93.08%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6805	68.05%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5767	57.67%
skin sensitisation	-	0.6575	65.75%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5502	55.02%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5568	55.68%
Acute Oral Toxicity (c)	III	0.5210	52.10%
Estrogen receptor binding	+	0.5930	59.30%
Androgen receptor binding	-	0.5133	51.33%
Thyroid receptor binding	-	0.5877	58.77%
Glucocorticoid receptor binding	+	0.6027	60.27%
Aromatase binding	-	0.6511	65.11%
PPAR gamma	+	0.6126	61.26%
Honey bee toxicity	-	0.9357	93.57%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5721	57.21%
Fish aquatic toxicity	+	0.9908	99.08%

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	97.81%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.92%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.10%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.02%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.65%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.92%	94.45%
CHEMBL2535	P11166	Glucose transporter	83.24%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.19%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.00%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.96%	92.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.60%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.13%	95.89%

Plants that contains it

• Primula obconica

Cross-Links

• PubChem: 101688437
• LOTUS: LTS0138658
• wikiData: Q105149707