[D-Leu1,DMAdda5]MC-LR

Details

• Internal ID: 1f063173-33ca-42c1-a55a-a1fe8e6b6473
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(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)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)O)C
• SMILES (Isomeric): C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C
• InChI: InChI=1S/C51H78N10O12/c1-27(2)23-38-47(68)59-39(24-28(3)4)48(69)60-42(50(72)73)32(8)44(65)56-36(17-14-22-54-51(52)53)46(67)55-35(19-18-29(5)25-30(6)40(62)26-34-15-12-11-13-16-34)31(7)43(64)57-37(49(70)71)20-21-41(63)61(10)33(9)45(66)58-38/h11-13,15-16,18-19,25,27-28,30-32,35-40,42,62H,9,14,17,20-24,26H2,1-8,10H3,(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,59,68)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b19-18+,29-25+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1
• InChI Key: ZHYBUNDBGXRGAL-NEFNCPLOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₈N₁₀O₁₂
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.58006796 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: 3.10

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	99.99%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.63%	95.56%
CHEMBL3837	P07711	Cathepsin L	95.64%	96.61%
CHEMBL4072	P07858	Cathepsin B	95.62%	93.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.64%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.30%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.66%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.29%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.97%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.43%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.86%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.36%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.10%	95.89%
CHEMBL2535	P11166	Glucose transporter	85.08%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.53%	90.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.70%	91.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.42%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.40%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.55%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	80.27%	90.20%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.04%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802449
• LOTUS: LTS0132936
• wikiData: Q104246637