[D-Met1]MC-LR

Details

• Internal ID: 4b1ae8df-9225-4f68-a44e-8de2b97c018d
• 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-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfanylethyl)-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)CCSC)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)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)CCSC)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
• InChI: InChI=1S/C51H78N10O12S/c1-28(2)25-39-48(68)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(73-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)57-37(22-24-74-10)47(67)59-39/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1
• InChI Key: DURAMHGSEBPVJH-HIDJONPESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₈N₁₀O₁₂S
• Molecular Weight: 1055.30 g/mol
• Exact Mass: 1054.55213914 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 2.90

Synonyms

• DTXSID401047235

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	99.58%	96.09%
CHEMBL4072	P07858	Cathepsin B	96.81%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.49%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.16%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.80%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.36%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.15%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.76%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.62%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.19%	95.89%
CHEMBL4644	P41968	Melanocortin receptor 3	88.81%	99.52%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.50%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.07%	91.71%
CHEMBL1255126	O15151	Protein Mdm4	87.68%	90.20%
CHEMBL3837	P07711	Cathepsin L	87.44%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.54%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.42%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.21%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.93%	97.14%
CHEMBL2535	P11166	Glucose transporter	81.67%	98.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.63%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684769
• LOTUS: LTS0201228
• wikiData: Q104246694