(6R)-24-methylpentacosa-2,4,16-triyne-1,6-diol

Details

• Internal ID: d73ec731-fb9a-4052-893d-a3a417d4cc01
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (6R)-24-methylpentacosa-2,4,16-triyne-1,6-diol
• SMILES (Canonical): CC(C)CCCCCCC#CCCCCCCCCCC(C#CC#CCO)O
• SMILES (Isomeric): CC(C)CCCCCCC#CCCCCCCCCC[C@H](C#CC#CCO)O
• InChI: InChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h25-28H,3,5,7-15,17-18,21-22,24H2,1-2H3/t26-/m1/s1
• InChI Key: RAXHFMNIGMNARH-AREMUKBSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₂
• Molecular Weight: 386.60 g/mol
• Exact Mass: 386.318480578 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 5.86
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

• (6R)-24-methylpentacosa-2,4,16-triyne-1,6-diol
• CHEMBL2349060

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	-	0.6652	66.52%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5994	59.94%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9390	93.90%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7885	78.85%
P-glycoprotein inhibitior	-	0.6861	68.61%
P-glycoprotein substrate	-	0.7165	71.65%
CYP3A4 substrate	-	0.5301	53.01%
CYP2C9 substrate	-	0.6375	63.75%
CYP2D6 substrate	-	0.7479	74.79%
CYP3A4 inhibition	-	0.7904	79.04%
CYP2C9 inhibition	-	0.8258	82.58%
CYP2C19 inhibition	-	0.8758	87.58%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.5608	56.08%
CYP2C8 inhibition	-	0.9077	90.77%
CYP inhibitory promiscuity	-	0.8516	85.16%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.7785	77.85%
Eye corrosion	+	0.4551	45.51%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.8031	80.31%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7228	72.28%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5009	50.09%
skin sensitisation	+	0.8589	85.89%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.9174	91.74%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4704	47.04%
Acute Oral Toxicity (c)	III	0.7109	71.09%
Estrogen receptor binding	-	0.4753	47.53%
Androgen receptor binding	-	0.5934	59.34%
Thyroid receptor binding	+	0.7023	70.23%
Glucocorticoid receptor binding	-	0.5973	59.73%
Aromatase binding	-	0.5296	52.96%
PPAR gamma	-	0.5382	53.82%
Honey bee toxicity	-	0.9400	94.00%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6465	64.65%
Fish aquatic toxicity	-	0.4090	40.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.30%	97.29%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	92.57%	87.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.49%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.12%	96.09%
CHEMBL3837	P07711	Cathepsin L	89.88%	96.61%
CHEMBL1907	P15144	Aminopeptidase N	89.45%	93.31%
CHEMBL2996	Q05655	Protein kinase C delta	88.21%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.79%	93.56%
CHEMBL268	P43235	Cathepsin K	85.68%	96.85%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.88%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.58%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.05%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11417800
• LOTUS: LTS0063879
• wikiData: Q105232937