Microcystin YR

Details

• Internal ID: 2fba9026-d1a7-4e01-8940-0b9b31408f29
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• InChI: InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1
• InChI Key: OWHASZQTEFAUJC-GJRPNUFSSA-N
• Popularity: 68 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₂N₁₀O₁₃
• Molecular Weight: 1045.20 g/mol
• Exact Mass: 1044.52803239 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: 2.20

Synonyms

• 101064-48-6
• Cyanoginosin-YR
• Cyanoginosin YR
• Microcystin-YR
• Cyanoginosin LA, 3-tyrosyl-5-arginine-
• cyanoginosin LA, 3-L-tyrosyl-5-L-arginine
• CHEMBL4633668
• 4G08121T5U
• C19997
• (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• UNII-4G08121T5U
• CYCLO(2,3-DIDEHYDRO-N-METHYLALANYL-D-ALANYL-L-TYROSYL-(3S)-3-METHYL-D-.BETA.-ASPARTYL-L-ARGINYL-(2S,3S,4E,6E,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHENYL-4,6-DECADIENOYL-D-.GAMMA.-GLUTAMYL)
• Cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-tyrosyl-(3S)-3-methyl-D-.beta.-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoyl-D-.gamma.-glutamyl]
• MCYR
• MC-YR
• Cyanoginosin LA, 3-L-tyrosine-5-L-arginine
• DTXSID00880086
• BDBM50542676
• CYANOGINOSIN LA, 3-L-TYROSINE-5-L-ARGININE-
• Q27259546
• (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• CYCLO(2,3-DIDEHYDRO-N-METHYLALANYL-D-ALANYL-L-TYROSYL-ERYTHRO-3-METHYL-D-.BETA.-ASPARTYL-L-ARGINYL-(2S,3S,4E,6E,8S,9S)-4,5,6,7-TETRADEHYDRO-9-METHOXY-2,6,8-TRIMETHYL-10-PHENYL-3-AMINODECANOYL-D-.GAMMA.-GLUTAMYL)
• N-METHYLCYCLO(DHA-D-ALA-L-TYR-((3S)-3-METHYL-D-BETAASP-)-L-ARG-((2S,3S)-2-METHYL-3-((1E,3E,5S,6S)-3,5-DIMETHYL-6-METHOXY-7-PHENYLHEPTA-1,3-DIENE-1-YL)-BETAALA-)-D-GAMMAGLU-)

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	99.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.80%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.50%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.01%	91.71%
CHEMBL4072	P07858	Cathepsin B	95.94%	93.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.09%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.99%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.83%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.10%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.66%	97.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.64%	90.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.13%	97.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.02%	95.50%
CHEMBL1951	P21397	Monoamine oxidase A	88.96%	91.49%
CHEMBL1255126	O15151	Protein Mdm4	88.67%	90.20%
CHEMBL4644	P41968	Melanocortin receptor 3	88.57%	99.52%
CHEMBL3837	P07711	Cathepsin L	88.32%	96.61%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.33%	90.08%
CHEMBL2535	P11166	Glucose transporter	85.94%	98.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.88%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.72%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.64%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.37%	93.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.93%	93.10%
CHEMBL3891	P07384	Calpain 1	80.49%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6437088
• LOTUS: LTS0133138
• wikiData: Q27259546