5-Hydroxyoctacosanoic acid

Details

• Internal ID: e7b3e053-6971-4bc4-907d-d9724f4e36d5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 5-hydroxyoctacosanoic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCC(CCCC(=O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCC(CCCC(=O)O)O
• InChI: InChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-23-26-28(30)31/h27,29H,2-26H2,1H3,(H,30,31)
• InChI Key: HBDDYPKEHAKTRT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₆O₃
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.42294564 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 11.90
• Atomic LogP (AlogP): 9.20
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	-	0.7813	78.13%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7641	76.41%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9024	90.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6423	64.23%
P-glycoprotein inhibitior	-	0.7552	75.52%
P-glycoprotein substrate	-	0.9082	90.82%
CYP3A4 substrate	-	0.6585	65.85%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.9361	93.61%
CYP2C9 inhibition	-	0.9040	90.40%
CYP2C19 inhibition	-	0.9449	94.49%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	+	0.5836	58.36%
CYP2C8 inhibition	-	0.9722	97.22%
CYP inhibitory promiscuity	-	0.9411	94.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7735	77.35%
Carcinogenicity (trinary)	Non-required	0.7272	72.72%
Eye corrosion	+	0.6558	65.58%
Eye irritation	+	0.8341	83.41%
Skin irritation	-	0.5974	59.74%
Skin corrosion	-	0.5408	54.08%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6582	65.82%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5230	52.30%
skin sensitisation	+	0.4736	47.36%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7770	77.70%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6013	60.13%
Acute Oral Toxicity (c)	III	0.5181	51.81%
Estrogen receptor binding	-	0.6641	66.41%
Androgen receptor binding	-	0.8559	85.59%
Thyroid receptor binding	+	0.5953	59.53%
Glucocorticoid receptor binding	+	0.6288	62.88%
Aromatase binding	-	0.6793	67.93%
PPAR gamma	+	0.5927	59.27%
Honey bee toxicity	-	0.9921	99.21%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5465	54.65%
Fish aquatic toxicity	+	0.9008	90.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.49%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.61%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.51%	92.08%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	89.37%	92.26%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.22%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.94%	85.94%
CHEMBL221	P23219	Cyclooxygenase-1	86.59%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	86.58%	89.63%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.82%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	84.97%	97.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.92%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.49%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.34%	91.81%
CHEMBL1907	P15144	Aminopeptidase N	80.19%	93.31%

Plants that contains it

• Cerinthe minor

Cross-Links

• PubChem: 163192257
• LOTUS: LTS0237213
• wikiData: Q105025221