beta-Ergocryptine

Details

• Internal ID: 5680e6af-2616-4053-aea1-9cfe5e2ff476
• Taxonomy: Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines
• IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7R)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES (Canonical): CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• SMILES (Isomeric): CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• InChI: InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27+,31+,32-/m0/s1
• InChI Key: YYWXOXLDOMRDHW-SGVWFJRMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₁N₅O₅
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.31076943 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.70

Synonyms

• beta-Ergocryptine
• GTPL988
• YYWXOXLDOMRDHW-SGVWFJRMSA-N
• PDSP2_001492
• Q15410300
• (4R,7R)-N-[(1S,2S,4R,7R)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

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	99.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.28%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.19%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.36%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.05%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.53%	82.69%
CHEMBL1951	P21397	Monoamine oxidase A	94.32%	91.49%
CHEMBL217	P14416	Dopamine D2 receptor	93.14%	95.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.68%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.63%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.91%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.22%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.02%	94.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.88%	99.18%
CHEMBL4208	P20618	Proteasome component C5	86.79%	90.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.74%	97.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.44%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.17%	86.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.73%	83.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.12%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.06%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.20%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.88%	96.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.73%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.18%	91.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.45%	93.04%
CHEMBL4805	Q99572	P2X purinoceptor 7	80.31%	97.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.29%	88.56%

Plants that contains it

• Festuca rubra

Cross-Links

• PubChem: 161309
• LOTUS: LTS0094337
• wikiData: Q15410300