(9R)-N-[(2S,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

Details

• Internal ID: d265c64b-69b6-4a71-affb-a8b982970d65
• Taxonomy: Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines > Ergotamines, dihydroergotamines, and derivatives
• IUPAC Name: (9R)-N-[(2S,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
• InChI: InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p+1/t21-,25?,26+,27?,32?,33+/m1/s1
• InChI Key: XCGSFFUVFURLIX-UVWUFNMESA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₆N₅O₅+
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.27164427 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.00

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.41%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.57%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.54%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.72%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	93.67%	83.82%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.57%	82.69%
CHEMBL1951	P21397	Monoamine oxidase A	91.61%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	91.22%	90.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.75%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.86%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.15%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.83%	96.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.48%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.57%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.75%	96.21%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.92%	92.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.30%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.14%	83.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.48%	85.11%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.62%	95.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.62%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	80.42%	92.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.19%	94.45%

Plants that contains it

• Chelidonium majus

Cross-Links

• PubChem: 46173202
• NPASS: NPC116551