7-Hydroxyoctacosan-4-one

Details

• Internal ID: 58c0f4c0-1501-4223-b184-ef86b4b17fb0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 7-hydroxyoctacosan-4-one
• InChI: InChI=1S/C28H56O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(30)26-25-27(29)23-4-2/h28,30H,3-26H2,1-2H3
• InChI Key: WLDBFLDDNOAHMN-UHFFFAOYSA-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: 11.40
• 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	-	0.6277	62.77%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6771	67.71%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9522	95.22%
OATP1B3 inhibitior	+	0.8581	85.81%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5063	50.63%
P-glycoprotein inhibitior	-	0.7323	73.23%
P-glycoprotein substrate	-	0.8271	82.71%
CYP3A4 substrate	-	0.5926	59.26%
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	-	0.9410	94.10%
CYP inhibitory promiscuity	-	0.9039	90.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.7446	74.46%
Eye corrosion	+	0.9052	90.52%
Eye irritation	+	0.7592	75.92%
Skin irritation	-	0.5658	56.58%
Skin corrosion	-	0.8327	83.27%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6350	63.50%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5289	52.89%
skin sensitisation	+	0.9170	91.70%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.7518	75.18%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5751	57.51%
Acute Oral Toxicity (c)	III	0.8151	81.51%
Estrogen receptor binding	-	0.7720	77.20%
Androgen receptor binding	-	0.8261	82.61%
Thyroid receptor binding	+	0.5476	54.76%
Glucocorticoid receptor binding	-	0.5114	51.14%
Aromatase binding	-	0.7575	75.75%
PPAR gamma	+	0.5736	57.36%
Honey bee toxicity	-	0.9861	98.61%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6493	64.93%
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
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.90%	85.94%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.08%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.94%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.69%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.24%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.43%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.29%	91.81%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.15%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.84%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	85.77%	93.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.65%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.64%	95.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.59%	100.00%
CHEMBL240	Q12809	HERG	82.40%	89.76%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.61%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.29%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14502740
• LOTUS: LTS0026149
• wikiData: Q105307883