3-(3,4-Diacetyloxyphenyl)propyl acetate

Details

• Internal ID: f89660b9-4f55-4fd0-9a40-39de73ef0720
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: 3-(3,4-diacetyloxyphenyl)propyl acetate
• SMILES (Canonical): CC(=O)OCCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OCCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H18O6/c1-10(16)19-8-4-5-13-6-7-14(20-11(2)17)15(9-13)21-12(3)18/h6-7,9H,4-5,8H2,1-3H3
• InChI Key: IAJHNIAIXZMRLV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.7262	72.62%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9281	92.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9214	92.14%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7733	77.33%
P-glycoprotein inhibitior	-	0.8465	84.65%
P-glycoprotein substrate	-	0.7496	74.96%
CYP3A4 substrate	+	0.5129	51.29%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8350	83.50%
CYP3A4 inhibition	-	0.8567	85.67%
CYP2C9 inhibition	-	0.5404	54.04%
CYP2C19 inhibition	+	0.5330	53.30%
CYP2D6 inhibition	-	0.9142	91.42%
CYP1A2 inhibition	+	0.6921	69.21%
CYP2C8 inhibition	+	0.6541	65.41%
CYP inhibitory promiscuity	-	0.7743	77.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7323	73.23%
Carcinogenicity (trinary)	Non-required	0.6044	60.44%
Eye corrosion	-	0.9697	96.97%
Eye irritation	+	0.6200	62.00%
Skin irritation	-	0.8161	81.61%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5526	55.26%
Micronuclear	-	0.8941	89.41%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7886	78.86%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5511	55.11%
Acute Oral Toxicity (c)	III	0.6784	67.84%
Estrogen receptor binding	+	0.8214	82.14%
Androgen receptor binding	+	0.6078	60.78%
Thyroid receptor binding	-	0.6051	60.51%
Glucocorticoid receptor binding	+	0.7893	78.93%
Aromatase binding	+	0.6400	64.00%
PPAR gamma	-	0.6821	68.21%
Honey bee toxicity	-	0.8726	87.26%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5902	59.02%
Fish aquatic toxicity	+	0.9613	96.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.93%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.23%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.88%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	84.15%	94.73%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.19%	96.09%

Plants that contains it

• Tetraneuris linearifolia

Cross-Links

• PubChem: 101634609
• LOTUS: LTS0074792
• wikiData: Q105036131