18-(6-Acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Details

• Internal ID: 42da3c1d-a5c6-4feb-a6f9-6894092a30d5
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 18-(6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES (Canonical): CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)CO)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C
• SMILES (Isomeric): CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)CO)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C
• InChI: InChI=1S/C50H74N10O14/c1-26(2)22-37-46(68)59-41(49(72)73)30(6)43(65)55-35(16-13-21-53-50(51)52)45(67)54-34(18-17-27(3)23-28(4)39(74-32(8)62)24-33-14-11-10-12-15-33)29(5)42(64)56-36(48(70)71)19-20-40(63)60(9)31(7)44(66)58-38(25-61)47(69)57-37/h10-12,14-15,17-18,23,26,28-30,34-39,41,61H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,54,67)(H,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)
• InChI Key: LIAFLGINUNSQGF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₄N₁₀O₁₄
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.53859707 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: 1.80

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%
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL4072	P07858	Cathepsin B	98.73%	93.67%
CHEMBL3837	P07711	Cathepsin L	98.55%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.78%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.47%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.07%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.55%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.51%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.60%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.41%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.99%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.93%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.64%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.93%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.51%	93.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.97%	89.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.90%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.68%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.10%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	81.16%	90.20%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.95%	90.08%
CHEMBL4644	P41968	Melanocortin receptor 3	80.44%	99.52%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.27%	96.47%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.08%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78410749
• LOTUS: LTS0184678
• wikiData: Q104170960