(-)-Kopsanone

Details

• Internal ID: d0973ae9-a588-4b27-b699-3aaca6da2dec
• Taxonomy: Alkaloids and derivatives > Aspidofractine alkaloids
• IUPAC Name: (1R,4R,12R,13S,16R,18R)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-17-one
• SMILES (Canonical): C1CC23CCC45C(C2)C(=O)C6C4(C3N(C1)C6)C7=CC=CC=C7N5
• SMILES (Isomeric): C1C[C@@]23CC[C@@]45[C@@H](C2)C(=O)[C@@H]6[C@]4([C@H]3N(C1)C6)C7=CC=CC=C7N5
• InChI: InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2/t13-,14+,17-,18+,19+,20-/m0/s1
• InChI Key: RFDVSXYPLPEIGZ-ZLARMEDBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂N₂O
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.173213330 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 2.20

Synonyms

• 22-Oxokopsan
• (-)-Kopsanone
• Kopsan-22-one
• UNII-3GFZ578CMF
• 3GFZ578CMF
• 6662-83-5
• NSC-340072
• (3aR,5R,5aR,10bR,11R,13aS)-2,3,4,5,11,12-Hexahydro-6H,13ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one
• 6H,13Ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one, 2,3,4,5,11,12-hexahydro-, (3aR,5R,5aR,10bR,11R,13aS)-

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.91%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.18%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.52%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.29%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.90%	93.40%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.63%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.86%	93.99%
CHEMBL3524	P56524	Histone deacetylase 4	87.46%	92.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.03%	94.45%
CHEMBL238	Q01959	Dopamine transporter	85.60%	95.88%
CHEMBL4208	P20618	Proteasome component C5	85.53%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.31%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.87%	99.23%
CHEMBL240	Q12809	HERG	83.71%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.71%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.09%	96.09%

Plants that contains it

• Aspidosperma macrocarpon
• Kopsia arborea
• Kopsia fruticosa
• Kopsia hainanensis

Cross-Links

• PubChem: 101289843
• LOTUS: LTS0133359
• wikiData: Q105235326