[(2R)-2,3-dihydroxypropyl] 26-hydroxyhexacosanoate

Details

• Internal ID: 2dee86e6-8629-412c-bccc-09344de8b3cd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [(2R)-2,3-dihydroxypropyl] 26-hydroxyhexacosanoate
• SMILES (Canonical): C(CCCCCCCCCCCCC(=O)OCC(CO)O)CCCCCCCCCCCCO
• SMILES (Isomeric): C(CCCCCCCCCCCCC(=O)OC[C@@H](CO)O)CCCCCCCCCCCCO
• InChI: InChI=1S/C29H58O5/c30-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-29(33)34-27-28(32)26-31/h28,30-32H,1-27H2/t28-/m1/s1
• InChI Key: APLJPCNYUIMBNB-MUUNZHRXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₈O₅
• Molecular Weight: 486.80 g/mol
• Exact Mass: 486.42842495 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 10.20
• Atomic LogP (AlogP): 7.24
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5904	59.04%
Caco-2	-	0.8105	81.05%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8849	88.49%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9503	95.03%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5740	57.40%
P-glycoprotein inhibitior	-	0.6527	65.27%
P-glycoprotein substrate	-	0.9492	94.92%
CYP3A4 substrate	-	0.5856	58.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8345	83.45%
CYP3A4 inhibition	-	0.9428	94.28%
CYP2C9 inhibition	-	0.8977	89.77%
CYP2C19 inhibition	-	0.8716	87.16%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.8261	82.61%
CYP2C8 inhibition	-	0.9626	96.26%
CYP inhibitory promiscuity	-	0.9721	97.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7131	71.31%
Eye corrosion	-	0.9192	91.92%
Eye irritation	-	0.5110	51.10%
Skin irritation	-	0.9190	91.90%
Skin corrosion	-	0.9772	97.72%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3625	36.25%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6877	68.77%
skin sensitisation	-	0.9126	91.26%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7247	72.47%
Acute Oral Toxicity (c)	IV	0.5336	53.36%
Estrogen receptor binding	-	0.5954	59.54%
Androgen receptor binding	-	0.9299	92.99%
Thyroid receptor binding	+	0.5474	54.74%
Glucocorticoid receptor binding	-	0.5639	56.39%
Aromatase binding	-	0.6829	68.29%
PPAR gamma	-	0.4949	49.49%
Honey bee toxicity	-	0.8813	88.13%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7545	75.45%
Fish aquatic toxicity	-	0.7624	76.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.49%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.02%	97.29%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.39%	86.92%
CHEMBL2581	P07339	Cathepsin D	83.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.90%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.18%	91.19%
CHEMBL2885	P07451	Carbonic anhydrase III	81.34%	87.45%

Plants that contains it

• Pentaclethra eetveldeana
• Rourea minor

Cross-Links

• PubChem: 86310745
• LOTUS: LTS0112231
• wikiData: Q104665186