Penaresidin B

Details

• Internal ID: 692ea3af-cdcc-4938-a82c-0ccc227f14e3
• Taxonomy: Organoheterocyclic compounds > Azetidines
• IUPAC Name: (2S,3R,4S)-2-(hydroxymethyl)-4-[(11S)-11-hydroxy-13-methyltetradecyl]azetidin-3-ol
• SMILES (Canonical): CC(C)CC(CCCCCCCCCCC1C(C(N1)CO)O)O
• SMILES (Isomeric): CC(C)C[C@H](CCCCCCCCCC[C@H]1[C@H]([C@@H](N1)CO)O)O
• InChI: InChI=1S/C19H39NO3/c1-15(2)13-16(22)11-9-7-5-3-4-6-8-10-12-17-19(23)18(14-21)20-17/h15-23H,3-14H2,1-2H3/t16-,17-,18-,19+/m0/s1
• InChI Key: GOJDAUFFWJKIPB-CADBVGFASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₉NO₃
• Molecular Weight: 329.50 g/mol
• Exact Mass: 329.29299411 g/mol
• Topological Polar Surface Area (TPSA): 72.70 Ų
• XlogP: 4.70

Synonyms

• 2S-((11S-hydroxy-13-methyltetradecyl)-4S-(hydroxymethyl)azetidin-3R-ol
• CHEBI:137781
• LMSP01080046
• (2S,3R,4S)-2-(hydroxymethyl)-4-[(11S)-11-hydroxy-13-methyltetradecyl]azetidin-3-ol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.13%	97.29%
CHEMBL2996	Q05655	Protein kinase C delta	94.40%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.95%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.23%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	90.45%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.48%	97.09%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	88.73%	94.55%
CHEMBL2885	P07451	Carbonic anhydrase III	88.64%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.30%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.44%	90.08%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.25%	92.88%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.59%	94.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.29%	92.86%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.56%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.51%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.25%	97.23%
CHEMBL1865	Q9UBN7	Histone deacetylase 6	81.17%	97.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.04%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.95%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.64%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.46%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.06%	91.11%
CHEMBL202	P00374	Dihydrofolate reductase	80.02%	89.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11002018
• LOTUS: LTS0177819
• wikiData: Q76416418