16-Epiakuammiline

Details

• Internal ID: 073fdcd0-feef-4998-bc2a-a5c0e13fec63
• Taxonomy: Alkaloids and derivatives > Corynanthean-type alkaloids
• IUPAC Name: 18-O'-acetyl 18-O-methyl (1S,10S,12R,13E)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18,18-dicarboxylate
• SMILES (Canonical): CC=C1CN2CCC34C5=CC=CC=C5N=C3C2CC1C4(C(=O)OC)C(=O)OC(=O)C
• SMILES (Isomeric): C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@H]1C4(C(=O)OC)C(=O)OC(=O)C
• InChI: InChI=1S/C23H24N2O5/c1-4-14-12-25-10-9-22-15-7-5-6-8-17(15)24-19(22)18(25)11-16(14)23(22,20(27)29-3)21(28)30-13(2)26/h4-8,16,18H,9-12H2,1-3H3/b14-4-/t16-,18+,22-,23?/m1/s1
• InChI Key: GSUAXYSDIZYHQW-IIEREXMUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄N₂O₅
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.16852187 g/mol
• Topological Polar Surface Area (TPSA): 85.30 Ų
• XlogP: 1.40

Synonyms

• CHEMBL398822

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	98.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.06%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.34%	90.00%
CHEMBL5028	O14672	ADAM10	87.07%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.72%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.67%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.30%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.36%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.05%	90.24%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.41%	82.38%
CHEMBL2581	P07339	Cathepsin D	82.38%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.13%	99.23%

Plants that contains it

• Kopsia singapurensis

Cross-Links

• PubChem: 44445384
• LOTUS: LTS0113074
• wikiData: Q105017772