Admaadda-MS-M-LR

Details

• Internal ID: 594d0a4b-1800-4c9c-a716-264aef721787
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S,5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-1,5,12,19-tetramethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• InChI: InChI=1S/C50H76N10O14/c1-26(2)22-37-46(68)59-41(49(72)73)30(6)43(65)56-35(16-13-21-53-50(51)52)45(67)55-34(18-17-27(3)23-28(4)39(74-32(8)62)24-33-14-11-10-12-15-33)29(5)42(64)57-36(48(70)71)19-20-40(63)60(9)38(25-61)47(69)54-31(7)44(66)58-37/h10-12,14-15,17-18,23,26,28-31,34-39,41,61H,13,16,19-22,24-25H2,1-9H3,(H,54,69)(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b18-17+,27-23+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,39-,41+/m0/s1
• InChI Key: FGMNKDLRQCTWIB-BYOYILFWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₆N₁₀O₁₄
• Molecular Weight: 1041.20 g/mol
• Exact Mass: 1040.55424714 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: 1.60

Synonyms

• 141634-77-7
• [ADMAdda5,Mser7]MC-LR
• (Admaadda(5)-mser(7))microsystin-LR
• (2S,5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-1,5,12,19-tetramethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• Cyanoginosin LA, 1-(N-methylserine)-5-L-arginine-6-((2S,4E,6E,8S,9S)-9-(acetyloxy)-4,5,6,7-tetradehydro-2,6,8-trimethyl-10-phenyl-L-3-aminodecanoic acid)-
• CHEBI:214236
• DTXSID601046045
• NS00114564

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	99.97%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.33%	96.09%
CHEMBL4072	P07858	Cathepsin B	98.88%	93.67%
CHEMBL3837	P07711	Cathepsin L	98.56%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.78%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.59%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.55%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.99%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.59%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.39%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.22%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.87%	94.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.62%	89.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.65%	90.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.66%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.62%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.34%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.83%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.90%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.76%	92.32%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.82%	96.00%
CHEMBL4644	P41968	Melanocortin receptor 3	80.78%	99.52%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.52%	90.93%
CHEMBL2535	P11166	Glucose transporter	80.07%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6450141
• LOTUS: LTS0091209
• wikiData: Q105105046