1,3-Dihydroxypropan-2-yl 3,6-dihydroxyicosanoate

Details

• Internal ID: b628d725-56ce-49f2-9909-c8e61d33ce9f
• Taxonomy: Lipids and lipid-like molecules > Endocannabinoids
• IUPAC Name: 1,3-dihydroxypropan-2-yl 3,6-dihydroxyicosanoate
• InChI: InChI=1S/C23H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(26)15-16-21(27)17-23(28)29-22(18-24)19-25/h20-22,24-27H,2-19H2,1H3
• InChI Key: APQVBPQAGBEHBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₆O₆
• Molecular Weight: 418.60 g/mol
• Exact Mass: 418.32943918 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7789	77.89%
Caco-2	-	0.7682	76.82%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7637	76.37%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.9243	92.43%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8344	83.44%
P-glycoprotein inhibitior	-	0.7363	73.63%
P-glycoprotein substrate	-	0.7852	78.52%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	-	0.8522	85.22%
CYP2C9 inhibition	-	0.8553	85.53%
CYP2C19 inhibition	-	0.8471	84.71%
CYP2D6 inhibition	-	0.8967	89.67%
CYP1A2 inhibition	-	0.7095	70.95%
CYP2C8 inhibition	-	0.8734	87.34%
CYP inhibitory promiscuity	-	0.9037	90.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7187	71.87%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.8606	86.06%
Skin corrosion	-	0.9800	98.00%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4502	45.02%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5753	57.53%
skin sensitisation	-	0.9286	92.86%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9621	96.21%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.8045	80.45%
Acute Oral Toxicity (c)	IV	0.7381	73.81%
Estrogen receptor binding	-	0.5434	54.34%
Androgen receptor binding	-	0.6253	62.53%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4836	48.36%
Aromatase binding	-	0.6001	60.01%
PPAR gamma	-	0.5800	58.00%
Honey bee toxicity	-	0.9572	95.72%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5827	58.27%
Fish aquatic toxicity	+	0.7046	70.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.33%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.92%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.36%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.92%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.35%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.14%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.80%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.62%	96.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.43%	91.81%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.54%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.76%	85.94%
CHEMBL299	P17252	Protein kinase C alpha	84.74%	98.03%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.66%	82.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.12%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.69%	89.63%

Plants that contains it

• Paulownia tomentosa

Cross-Links

• PubChem: 162842781
• LOTUS: LTS0255456
• wikiData: Q104916491