(24S)-24-hydroxyoctacosan-4-one

Details

• Internal ID: 754e6623-df98-4fe6-9a72-032e1d31ac8c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (24S)-24-hydroxyoctacosan-4-one
• InChI: InChI=1S/C28H56O2/c1-3-5-24-28(30)26-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-25-27(29)23-4-2/h28,30H,3-26H2,1-2H3/t28-/m0/s1
• InChI Key: MTVMCAVIRSCQSX-NDEPHWFRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₆O₂
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.42803102 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 11.10
• Atomic LogP (AlogP): 9.32
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	-	0.6175	61.75%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6771	67.71%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9484	94.84%
OATP1B3 inhibitior	+	0.8581	85.81%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4753	47.53%
P-glycoprotein inhibitior	-	0.7025	70.25%
P-glycoprotein substrate	-	0.8287	82.87%
CYP3A4 substrate	-	0.6072	60.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7417	74.17%
CYP3A4 inhibition	-	0.9212	92.12%
CYP2C9 inhibition	-	0.8886	88.86%
CYP2C19 inhibition	-	0.9387	93.87%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	+	0.7273	72.73%
CYP2C8 inhibition	-	0.9550	95.50%
CYP inhibitory promiscuity	-	0.9039	90.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.7446	74.46%
Eye corrosion	+	0.9052	90.52%
Eye irritation	+	0.8247	82.47%
Skin irritation	-	0.5658	56.58%
Skin corrosion	-	0.8327	83.27%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6294	62.94%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	+	0.9170	91.70%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7518	75.18%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4661	46.61%
Acute Oral Toxicity (c)	III	0.8151	81.51%
Estrogen receptor binding	-	0.8130	81.30%
Androgen receptor binding	-	0.8724	87.24%
Thyroid receptor binding	+	0.5268	52.68%
Glucocorticoid receptor binding	-	0.5697	56.97%
Aromatase binding	-	0.7218	72.18%
PPAR gamma	-	0.5098	50.98%
Honey bee toxicity	-	0.9812	98.12%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5624	56.24%
Fish aquatic toxicity	+	0.7801	78.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.18%	85.94%
CHEMBL4040	P28482	MAP kinase ERK2	93.84%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.71%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.44%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	89.55%	93.31%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.85%	95.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.41%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.10%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.90%	91.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.63%	92.86%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.23%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.72%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	81.98%	98.03%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.81%	92.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.46%	100.00%

Plants that contains it

• Haloxylon salicornicum

Cross-Links

• PubChem: 163191138
• LOTUS: LTS0167801
• wikiData: Q105171900