[(2R,12S)-1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate

Details

• Internal ID: 985dcf5d-8a89-4dfd-96d9-b0d81084e4ba
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(2R,12S)-1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate
• InChI: InChI=1S/C21H34O5/c1-16(22)10-8-6-4-3-5-7-9-11-21(26-17(2)23)14-18-12-19(24)15-20(25)13-18/h12-13,15-16,21-22,24-25H,3-11,14H2,1-2H3/t16-,21+/m0/s1
• InChI Key: XPDBYTRMUWQPTF-HRAATJIYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₅
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.24062418 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.46
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9650	96.50%
Caco-2	-	0.5641	56.41%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8837	88.37%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9088	90.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7167	71.67%
P-glycoprotein inhibitior	-	0.6247	62.47%
P-glycoprotein substrate	-	0.7741	77.41%
CYP3A4 substrate	+	0.5389	53.89%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7909	79.09%
CYP3A4 inhibition	+	0.5549	55.49%
CYP2C9 inhibition	-	0.6880	68.80%
CYP2C19 inhibition	-	0.7177	71.77%
CYP2D6 inhibition	-	0.8736	87.36%
CYP1A2 inhibition	-	0.7422	74.22%
CYP2C8 inhibition	-	0.8141	81.41%
CYP inhibitory promiscuity	-	0.8531	85.31%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.7615	76.15%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.8707	87.07%
Skin irritation	-	0.6917	69.17%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8165	81.65%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7352	73.52%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5790	57.90%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6068	60.68%
Acute Oral Toxicity (c)	III	0.5831	58.31%
Estrogen receptor binding	+	0.6640	66.40%
Androgen receptor binding	-	0.5295	52.95%
Thyroid receptor binding	+	0.6656	66.56%
Glucocorticoid receptor binding	+	0.6951	69.51%
Aromatase binding	-	0.6000	60.00%
PPAR gamma	+	0.8033	80.33%
Honey bee toxicity	-	0.8912	89.12%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5688	56.88%
Fish aquatic toxicity	+	0.9828	98.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.52%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.90%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.82%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	89.25%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.55%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.78%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.05%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.94%	96.95%
CHEMBL236	P41143	Delta opioid receptor	82.68%	99.35%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.44%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.16%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.06%	95.50%

Plants that contains it

• Ononis viscosa

Cross-Links

• PubChem: 14779701
• LOTUS: LTS0020328
• wikiData: Q105338189