Kopsinganol

Details

• Internal ID: 6bb4143c-814a-4f76-b45f-930b17506629
• Taxonomy: Alkaloids and derivatives > Aspidofractine alkaloids
• IUPAC Name: dimethyl (1S,9R,15S,16S,17R,18R,21R)-15,17,18-trihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
• SMILES (Canonical): COC1=CC=CC2=C1N(C34C25CCN6C5C(CC3)(C(CC6)O)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](CC6)O)[C@H]([C@]4(C(=O)OC)O)O)C(=O)OC
• InChI: InChI=1S/C24H30N2O8/c1-32-14-6-4-5-13-16(14)26(20(30)34-3)23-9-8-21(18(28)24(23,31)19(29)33-2)15(27)7-11-25-12-10-22(13,23)17(21)25/h4-6,15,17-18,27-28,31H,7-12H2,1-3H3/t15-,17-,18+,21+,22+,23-,24+/m0/s1
• InChI Key: GDGFOGDXGVRMOU-SYUAKYNNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀N₂O₈
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.20021592 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 0.50

Synonyms

• CHEMBL96132

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%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.09%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.13%	98.95%
CHEMBL5028	O14672	ADAM10	90.48%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.13%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.76%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.29%	86.33%
CHEMBL2535	P11166	Glucose transporter	87.07%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.63%	93.03%
CHEMBL4208	P20618	Proteasome component C5	85.14%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.13%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.86%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.84%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.82%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.49%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.23%	100.00%

Plants that contains it

• Kopsia singapurensis
• Kopsia teoi

Cross-Links

• PubChem: 11113501
• LOTUS: LTS0076044
• wikiData: Q104402117