(7R,10S,13S,19S,22S,25S,28S,29R)-10-[3-(diaminomethylideneamino)propyl]-25-(2-methylpropyl)-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: 6bb8b291-b5b4-4df0-b465-2c47d7301760
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (7R,10S,13S,19S,22S,25S,28S,29R)-10-[3-(diaminomethylideneamino)propyl]-25-(2-methylpropyl)-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): CC(C)CC1C(=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)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/c1-23(2)17-33-44(68)61-39(25(5)6)46(70)59-34-20-29-28-12-11-26(38(24(3)4)40(47(71)58-33)62-43(67)31-13-14-37(65)55-31)18-32(28)56-41(29)63-21-27(54-22-63)19-35(49(73)74)60-42(66)30(9-7-15-53-50(51)52)57-45(69)36-10-8-16-64(36)48(34)72/h11-12,18,21-25,30-31,33-36,38-40,56H,7-10,13-17,19-20H2,1-6H3,(H,55,65)(H,57,69)(H,58,71)(H,59,70)(H,60,66)(H,61,68)(H,62,67)(H,73,74)(H4,51,52,53)/t30-,31-,33-,34-,35+,36-,38+,39-,40-/m0/s1
• InChI Key: ZIUCJBZUJCNMSJ-NPPMIEIGSA-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
CHEMBL4040	P28482	MAP kinase ERK2	99.98%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.53%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.53%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.76%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.60%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.25%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	96.08%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.00%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.61%	90.71%
CHEMBL3524	P56524	Histone deacetylase 4	94.51%	92.97%
CHEMBL213	P08588	Beta-1 adrenergic receptor	94.07%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.90%	97.64%
CHEMBL2535	P11166	Glucose transporter	92.66%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.84%	99.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.71%	88.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	91.65%	90.71%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	89.65%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL3384	Q16512	Protein kinase N1	88.55%	80.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.21%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.62%	89.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.48%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.92%	99.23%
CHEMBL1628481	P35414	Apelin receptor	85.15%	97.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.70%	97.31%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.57%	97.50%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.55%	91.79%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.44%	96.25%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	82.73%	99.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.05%	99.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.41%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.10%	97.00%

Plants that contains it

• Achillea millefolium
• Celosia argentea

Cross-Links

• PubChem: 163193849
• LOTUS: LTS0059802
• wikiData: Q105192139