[8-Hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate

Details

• Internal ID: c5ca127f-fef8-4931-8665-f97d48a37bba
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
• InChI: InChI=1S/C22H36O5/c1-4-5-7-10-19(24)11-8-6-9-12-21(27-17(2)23)14-18-13-20(25)16-22(15-18)26-3/h13,15-16,19,21,24-25H,4-12,14H2,1-3H3
• InChI Key: ZRBHQPSMRLKWPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₅
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.25627424 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.77
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.6010	60.10%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8533	85.33%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8851	88.51%
OATP1B3 inhibitior	+	0.8438	84.38%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8309	83.09%
P-glycoprotein inhibitior	-	0.4748	47.48%
P-glycoprotein substrate	-	0.5464	54.64%
CYP3A4 substrate	+	0.5681	56.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7531	75.31%
CYP3A4 inhibition	-	0.5051	50.51%
CYP2C9 inhibition	-	0.7826	78.26%
CYP2C19 inhibition	-	0.6611	66.11%
CYP2D6 inhibition	-	0.8828	88.28%
CYP1A2 inhibition	-	0.6852	68.52%
CYP2C8 inhibition	+	0.5493	54.93%
CYP inhibitory promiscuity	-	0.8636	86.36%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7827	78.27%
Carcinogenicity (trinary)	Non-required	0.7279	72.79%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9410	94.10%
Skin irritation	-	0.7904	79.04%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8035	80.35%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5642	56.42%
skin sensitisation	-	0.8226	82.26%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6179	61.79%
Acute Oral Toxicity (c)	III	0.4232	42.32%
Estrogen receptor binding	+	0.6624	66.24%
Androgen receptor binding	+	0.6042	60.42%
Thyroid receptor binding	+	0.6850	68.50%
Glucocorticoid receptor binding	+	0.6906	69.06%
Aromatase binding	-	0.4921	49.21%
PPAR gamma	+	0.7501	75.01%
Honey bee toxicity	-	0.9098	90.98%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6973	69.73%
Fish aquatic toxicity	+	0.9808	98.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.56%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.11%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.84%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.81%	94.45%
CHEMBL240	Q12809	HERG	94.68%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.54%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.00%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.98%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.26%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.95%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	86.62%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.94%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.09%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.04%	95.50%
CHEMBL236	P41143	Delta opioid receptor	82.67%	99.35%

Plants that contains it

• Ononis natrix

Cross-Links

• PubChem: 102066458
• LOTUS: LTS0263127
• wikiData: Q105381871