16-Hydroxy-26-methylheptacosan-2-one

Details

• Internal ID: 2bec0def-4ba8-4135-9399-c3f941862a19
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 16-hydroxy-26-methylheptacosan-2-one
• InChI: InChI=1S/C28H56O2/c1-26(2)22-18-14-10-9-13-17-21-25-28(30)24-20-16-12-8-6-4-5-7-11-15-19-23-27(3)29/h26,28,30H,4-25H2,1-3H3
• InChI Key: CTAVBJVWNWUPBV-UHFFFAOYSA-N
• Popularity: 0 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: 11.00
• Atomic LogP (AlogP): 9.17
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	-	0.7143	71.43%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7395	73.95%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9721	97.21%
OATP1B3 inhibitior	+	0.9238	92.38%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5446	54.46%
P-glycoprotein inhibitior	-	0.6982	69.82%
P-glycoprotein substrate	-	0.8189	81.89%
CYP3A4 substrate	-	0.6290	62.90%
CYP2C9 substrate	-	0.8197	81.97%
CYP2D6 substrate	-	0.7523	75.23%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.9186	91.86%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	+	0.5306	53.06%
CYP2C8 inhibition	-	0.9922	99.22%
CYP inhibitory promiscuity	-	0.9367	93.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.7744	77.44%
Eye corrosion	+	0.8802	88.02%
Eye irritation	+	0.8279	82.79%
Skin irritation	+	0.4914	49.14%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6827	68.27%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.9106	91.06%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6001	60.01%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5811	58.11%
Acute Oral Toxicity (c)	III	0.8259	82.59%
Estrogen receptor binding	-	0.5978	59.78%
Androgen receptor binding	-	0.9121	91.21%
Thyroid receptor binding	+	0.5284	52.84%
Glucocorticoid receptor binding	-	0.5061	50.61%
Aromatase binding	-	0.6624	66.24%
PPAR gamma	+	0.5855	58.55%
Honey bee toxicity	-	0.9702	97.02%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7176	71.76%
Fish aquatic toxicity	+	0.7367	73.67%

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	96.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.02%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	90.65%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.16%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.60%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.40%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.88%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.34%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.97%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.73%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.71%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	82.26%	87.45%

Plants that contains it

• Achyranthes aspera

Cross-Links

• PubChem: 85694888
• LOTUS: LTS0003041
• wikiData: Q104969679