Kopsimaline D

Details

• Internal ID: 0abc5bd1-e359-44fe-9224-a4c79e5186d4
• Taxonomy: Alkaloids and derivatives > Aspidofractine alkaloids
• IUPAC Name: dimethyl (1S,2R,4S,9R,20S,21R,22R,23S,25R)-21,22,23-trihydroxy-3,14,16-trioxa-6,19-diazaoctacyclo[18.2.2.11,6.02,4.09,20.010,18.013,17.09,25]pentacosa-10(18),11,13(17)-triene-19,21-dicarboxylate
• SMILES (Canonical): COC(=O)C1(C(C23C(CC14C5(C2N(CC5)CC6C3O6)C7=C(N4C(=O)OC)C8=C(C=C7)OCO8)O)O)O
• SMILES (Isomeric): COC(=O)[C@@]1([C@@H]([C@@]23[C@H](C[C@]14[C@@]5([C@H]2N(CC5)C[C@H]6[C@@H]3O6)C7=C(N4C(=O)OC)C8=C(C=C7)OCO8)O)O)O
• InChI: InChI=1S/C24H26N2O10/c1-32-19(29)24(31)18(28)23-13(27)7-22(24)21(5-6-25(17(21)23)8-12-16(23)36-12)10-3-4-11-15(35-9-34-11)14(10)26(22)20(30)33-2/h3-4,12-13,16-18,27-28,31H,5-9H2,1-2H3/t12-,13-,16-,17+,18+,21+,22-,23+,24+/m0/s1
• InChI Key: XMKHYZHGKGQZTD-FFPJCSTLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆N₂O₁₀
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.15874503 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: -0.60

Synonyms

• CHEMBL401675

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	99.08%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.95%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.52%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.28%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.29%	96.77%
CHEMBL4208	P20618	Proteasome component C5	91.58%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.55%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.40%	86.33%
CHEMBL5028	O14672	ADAM10	87.68%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.53%	95.89%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.16%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.03%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.80%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.68%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.08%	92.62%

Plants that contains it

• Kopsia singapurensis

Cross-Links

• PubChem: 24770358
• LOTUS: LTS0171165
• wikiData: Q105331166