Kopsimaline E

Details

• Internal ID: c867bef1-4c6f-4886-aa51-3b8f6a450e35
• Taxonomy: Alkaloids and derivatives > Aspidofractine alkaloids
• IUPAC Name: dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-18,19-dihydroxy-14-methoxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate
• SMILES (Canonical): COC1=CC=CC2=C1N(C34C25CCN6C5C(CC3)(C7C(C6)O7)C(C4(C(=O)OC)O)O)C(=O)OC
• SMILES (Isomeric): COC1=CC=CC2=C1N([C@]34[C@]25CCN6[C@H]5[C@@](CC3)([C@@H]7[C@H](C6)O7)[C@H]([C@]4(C(=O)OC)O)O)C(=O)OC
• InChI: InChI=1S/C24H28N2O8/c1-31-13-6-4-5-12-15(13)26(20(29)33-3)23-8-7-21(18(27)24(23,30)19(28)32-2)16-14(34-16)11-25-10-9-22(12,23)17(21)25/h4-6,14,16-18,27,30H,7-11H2,1-3H3/t14-,16-,17-,18+,21+,22+,23-,24+/m0/s1
• InChI Key: YYNNLSNHGLNXCW-AAAXAGHWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈N₂O₈
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.18456586 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 0.50

Synonyms

• CHEMBL404891

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	99.33%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.94%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.52%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.23%	97.14%
CHEMBL5028	O14672	ADAM10	90.64%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.90%	95.89%
CHEMBL4208	P20618	Proteasome component C5	87.56%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.94%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.63%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.50%	96.00%
CHEMBL2535	P11166	Glucose transporter	84.66%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	82.62%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%

Plants that contains it

• Kopsia singapurensis

Cross-Links

• PubChem: 24770359
• LOTUS: LTS0053694
• wikiData: Q105368788