(7S,10S,13S,19S,22S,25S,28S,29R)-25-[(2R)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-9,12,18,21,24,27-hexaoxo-28-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-22,29-di(propan-2-yl)-2,4,8,11,17,20,23,26,35-nonazahexacyclo[17.16.2.12,5.130,34.013,17.033,36]nonatriaconta-1(36),3,5(39),30(38),31,33-hexaene-7-carboxylic acid

Details

• Internal ID: 7db7ea47-f4dc-4700-b795-fd4aa2707b40
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (7S,10S,13S,19S,22S,25S,28S,29R)-25-[(2R)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-9,12,18,21,24,27-hexaoxo-28-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-22,29-di(propan-2-yl)-2,4,8,11,17,20,23,26,35-nonazahexacyclo[17.16.2.12,5.130,34.013,17.033,36]nonatriaconta-1(36),3,5(39),30(38),31,33-hexaene-7-carboxylic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)C(NC(=O)C7CCCN7C2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC3=C(NC4=C3C=CC(=C4)[C@H]([C@@H](C(=O)N1)NC(=O)[C@@H]5CCC(=O)N5)C(C)C)N6C=C(C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]7CCCN7C2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C
• InChI: InChI=1S/C50H70N14O10/c1-7-25(6)39-46(70)60-38(24(4)5)45(69)58-33-20-29-28-13-12-26(37(23(2)3)40(47(71)61-39)62-43(67)31-14-15-36(65)55-31)18-32(28)56-41(29)63-21-27(54-22-63)19-34(49(73)74)59-42(66)30(10-8-16-53-50(51)52)57-44(68)35-11-9-17-64(35)48(33)72/h12-13,18,21-25,30-31,33-35,37-40,56H,7-11,14-17,19-20H2,1-6H3,(H,55,65)(H,57,68)(H,58,69)(H,59,66)(H,60,70)(H,61,71)(H,62,67)(H,73,74)(H4,51,52,53)/t25-,30+,31+,33+,34+,35+,37-,38+,39+,40+/m1/s1
• InChI Key: CIRJMOANGGDLKD-KANPZNHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₀N₁₄O₁₀
• Molecular Weight: 1027.20 g/mol
• Exact Mass: 1026.53993448 g/mol
• Topological Polar Surface Area (TPSA): 359.00 Ų
• XlogP: 1.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.84%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	99.79%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.57%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.62%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.90%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.78%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.57%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	95.91%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.67%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.61%	90.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	94.10%	95.56%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	93.78%	90.24%
CHEMBL2535	P11166	Glucose transporter	93.61%	98.75%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.25%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.24%	99.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.84%	88.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.44%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.37%	86.33%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	88.08%	99.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.74%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.47%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.46%	99.23%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.25%	90.24%
CHEMBL2443	P49862	Kallikrein 7	86.56%	94.00%
CHEMBL3524	P56524	Histone deacetylase 4	86.35%	92.97%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.27%	97.50%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	85.84%	94.36%
CHEMBL217	P14416	Dopamine D2 receptor	85.49%	95.62%
CHEMBL255	P29275	Adenosine A2b receptor	85.13%	98.59%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.70%	99.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.60%	100.00%
CHEMBL3384	Q16512	Protein kinase N1	84.49%	80.71%
CHEMBL4208	P20618	Proteasome component C5	83.72%	90.00%
CHEMBL1781	P11387	DNA topoisomerase I	83.58%	97.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.49%	93.03%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.27%	97.31%
CHEMBL325	Q13547	Histone deacetylase 1	81.47%	95.92%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.37%	95.48%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.32%	90.95%

Plants that contains it

• Celosia argentea

Cross-Links

• PubChem: 154496328
• LOTUS: LTS0172110
• wikiData: Q104960154