Daphnezomine L Methyl Ester

Details

• Internal ID: d3435a52-17d3-4a67-ae70-ee23cbf38ff8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 3-[(1S,2S,7R,10S,13R,14R)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-3,11-dien-2-yl]propanoate
• SMILES (Canonical): CC(C)C1CCC2(C3CCC4CCC=C4C2(C1N=C3)CCC(=O)OC)C
• SMILES (Isomeric): CC(C)[C@H]1CC[C@]2([C@@H]3CC[C@H]4CCC=C4[C@]2([C@@H]1N=C3)CCC(=O)OC)C
• InChI: InChI=1S/C23H35NO2/c1-15(2)18-10-12-22(3)17-9-8-16-6-5-7-19(16)23(22,21(18)24-14-17)13-11-20(25)26-4/h7,14-18,21H,5-6,8-13H2,1-4H3/t16-,17-,18-,21-,22+,23+/m1/s1
• InChI Key: CPDMKDOXBXJZGN-QNWULWIJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₅NO₂
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.266779359 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 4.30

Synonyms

• CHEMBL1078305

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	99.25%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.55%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.92%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.07%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.24%	96.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.18%	100.00%
CHEMBL4208	P20618	Proteasome component C5	85.09%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.48%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.15%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.68%	95.89%
CHEMBL5028	O14672	ADAM10	82.73%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.73%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.70%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.33%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.46%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.35%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.04%	96.90%

Plants that contains it

• Daphniphyllum subverticillatum
• Holarrhena pubescens

Cross-Links

• PubChem: 46882263
• NPASS: NPC115687
• LOTUS: LTS0102094
• wikiData: Q104967454