[3-hydroxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate

Details

• Internal ID: 5c4b8094-bfe8-42f2-984c-381555a249df
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [3-hydroxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate
• InChI: InChI=1S/C23H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-22(25)19-23(18-21)26-20(2)24/h8-9,17-19,25H,3-7,10-16H2,1-2H3/b9-8-
• InChI Key: QRHBFUGRLXRYQV-HJWRWDBZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₃
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.26644501 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 6.73
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.5776	57.76%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6387	63.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7792	77.92%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8533	85.33%
P-glycoprotein inhibitior	-	0.4888	48.88%
P-glycoprotein substrate	-	0.7623	76.23%
CYP3A4 substrate	+	0.5490	54.90%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8299	82.99%
CYP3A4 inhibition	-	0.6352	63.52%
CYP2C9 inhibition	-	0.7076	70.76%
CYP2C19 inhibition	+	0.5997	59.97%
CYP2D6 inhibition	-	0.8208	82.08%
CYP1A2 inhibition	+	0.5151	51.51%
CYP2C8 inhibition	+	0.5995	59.95%
CYP inhibitory promiscuity	-	0.5211	52.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7593	75.93%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9149	91.49%
Eye irritation	-	0.6800	68.00%
Skin irritation	-	0.6124	61.24%
Skin corrosion	-	0.8984	89.84%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7457	74.57%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6290	62.90%
skin sensitisation	+	0.6300	63.00%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.6523	65.23%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5654	56.54%
Acute Oral Toxicity (c)	III	0.6935	69.35%
Estrogen receptor binding	+	0.5465	54.65%
Androgen receptor binding	+	0.6197	61.97%
Thyroid receptor binding	-	0.5209	52.09%
Glucocorticoid receptor binding	+	0.6818	68.18%
Aromatase binding	-	0.6083	60.83%
PPAR gamma	+	0.7607	76.07%
Honey bee toxicity	-	0.8897	88.97%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8862	88.62%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.95%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.61%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.36%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.68%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.65%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.89%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.34%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.78%	97.29%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	89.81%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.30%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.71%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.83%	100.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.68%	92.68%
CHEMBL240	Q12809	HERG	82.93%	89.76%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.88%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	82.73%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.52%	95.56%

Plants that contains it

• Ardisia gigantifolia

Cross-Links

• PubChem: 101474427
• LOTUS: LTS0224192
• wikiData: Q105226307