26-Hydroxyhexacosanoic acid

Details

• Internal ID: c65221c7-df9d-4c6c-a4ab-e01e8f34fa3a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 26-hydroxyhexacosanoic acid
• SMILES (Canonical): C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCO
• SMILES (Isomeric): C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCO
• InChI: InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)
• InChI Key: GGDUSUKUCOFETL-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₅₂O₃
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.39164552 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 8.43
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 25

Synonyms

• 26-hydroxy-hexacosanoic acid
• 506-47-8
• 26-hydroxycerotic acid
• omega-hydroxycerotic acid
• omega-hydroxyhexacosanoic acid
• SCHEMBL1700807
• CHEBI:76325
• DTXSID20415596
• LMFA01050219
• Q27145884

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9461	94.61%
Caco-2	-	0.8378	83.78%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8504	85.04%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8299	82.99%
P-glycoprotein inhibitior	-	0.7903	79.03%
P-glycoprotein substrate	-	0.9880	98.80%
CYP3A4 substrate	-	0.7575	75.75%
CYP2C9 substrate	-	0.5816	58.16%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	-	0.9543	95.43%
CYP2C9 inhibition	-	0.9043	90.43%
CYP2C19 inhibition	-	0.9622	96.22%
CYP2D6 inhibition	-	0.9707	97.07%
CYP1A2 inhibition	-	0.9088	90.88%
CYP2C8 inhibition	-	0.9814	98.14%
CYP inhibitory promiscuity	-	0.9759	97.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.7159	71.59%
Eye corrosion	+	0.7655	76.55%
Eye irritation	+	0.9333	93.33%
Skin irritation	-	0.7750	77.50%
Skin corrosion	-	0.8965	89.65%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6708	67.08%
skin sensitisation	-	0.9435	94.35%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.9320	93.20%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.5639	56.39%
Acute Oral Toxicity (c)	III	0.5988	59.88%
Estrogen receptor binding	-	0.7756	77.56%
Androgen receptor binding	-	0.8774	87.74%
Thyroid receptor binding	+	0.5293	52.93%
Glucocorticoid receptor binding	-	0.6140	61.40%
Aromatase binding	-	0.6394	63.94%
PPAR gamma	+	0.7052	70.52%
Honey bee toxicity	-	0.9845	98.45%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8313	83.13%
Fish aquatic toxicity	-	0.6286	62.86%

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	92.95%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.46%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	87.08%	92.26%
CHEMBL4040	P28482	MAP kinase ERK2	85.81%	83.82%
CHEMBL1781	P11387	DNA topoisomerase I	83.61%	97.00%
CHEMBL2581	P07339	Cathepsin D	83.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.22%	91.11%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 5312785
• LOTUS: LTS0007749
• wikiData: Q27145884