Nonacosane-6,8-diol

Details

• Internal ID: a2918f68-151b-4c6a-8223-c0b7aa3e4c1f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: nonacosane-6,8-diol
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O
• InChI: InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3
• InChI Key: DAGYDJHSDMRWJX-UHFFFAOYSA-N
• Popularity: 5 references 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: 12.70

Synonyms

• 6,8-Nonacosanediol
• erythro-6,8-Nonacosanediol
• 96850-33-8
• CCRIS 7244
• 6,8-dihydroxynonacosane
• CHEMBL336634
• DTXSID00914279
• CHEBI:184752
• LMFA05000656

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.57%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.15%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	92.35%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.27%	92.08%
CHEMBL1907	P15144	Aminopeptidase N	89.84%	93.31%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.74%	91.81%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.65%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.11%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.51%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	88.29%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.21%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.51%	100.00%
CHEMBL240	Q12809	HERG	85.29%	89.76%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.11%	95.17%
CHEMBL242	Q92731	Estrogen receptor beta	82.06%	98.35%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 130335
• LOTUS: LTS0220690
• wikiData: Q82885053