6,21-Nonacosanediol

Details

• Internal ID: 13a9ef35-1fe3-4c28-b6d0-cc63f4c95677
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: nonacosane-6,21-diol
• InChI: InChI=1S/C29H60O2/c1-3-5-7-8-17-21-26-29(31)27-23-19-16-14-12-10-9-11-13-15-18-22-25-28(30)24-20-6-4-2/h28-31H,3-27H2,1-2H3
• InChI Key: CTMPSTSOUDNRQN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₆₀O₂
• Molecular Weight: 440.80 g/mol
• Exact Mass: 440.45933115 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 12.10
• Atomic LogP (AlogP): 9.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 26

Synonyms

• 96850-31-6
• DTXSID80415774
• RefChem:305990
• DTXCID50366623
• Nonacosanediol-6,21

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	-	0.6555	65.55%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5641	56.41%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9600	96.00%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5228	52.28%
P-glycoprotein inhibitior	-	0.7399	73.99%
P-glycoprotein substrate	-	0.9033	90.33%
CYP3A4 substrate	-	0.7169	71.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6625	66.25%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.8834	88.34%
CYP2C19 inhibition	-	0.9177	91.77%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	+	0.6643	66.43%
CYP2C8 inhibition	-	0.9812	98.12%
CYP inhibitory promiscuity	-	0.8262	82.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.7451	74.51%
Eye corrosion	+	0.8025	80.25%
Eye irritation	+	0.6315	63.15%
Skin irritation	-	0.7593	75.93%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7957	79.57%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5510	55.10%
skin sensitisation	+	0.8904	89.04%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.7902	79.02%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5448	54.48%
Acute Oral Toxicity (c)	III	0.8368	83.68%
Estrogen receptor binding	-	0.4835	48.35%
Androgen receptor binding	-	0.8097	80.97%
Thyroid receptor binding	+	0.6282	62.82%
Glucocorticoid receptor binding	-	0.5384	53.84%
Aromatase binding	-	0.5818	58.18%
PPAR gamma	+	0.5481	54.81%
Honey bee toxicity	-	0.9929	99.29%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5980	59.80%
Fish aquatic toxicity	+	0.7299	72.99%

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	95.98%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.94%	92.86%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.30%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.13%	85.94%
CHEMBL2885	P07451	Carbonic anhydrase III	89.57%	87.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.86%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	86.89%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.49%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.68%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.12%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	83.27%	93.31%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.16%	90.24%
CHEMBL299	P17252	Protein kinase C alpha	81.11%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	80.11%	97.79%

Plants that contains it

• Typha domingensis

Cross-Links

• PubChem: 5320189
• NPASS: NPC30277