microcystin RR

Details

• Internal ID: 2f9a5e63-b9e8-495a-b8ac-50b137f665bb
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-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/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1
• InChI Key: JIGDOBKZMULDHS-UUHBQKJESA-N
• Popularity: 248 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₅N₁₃O₁₂
• Molecular Weight: 1038.20 g/mol
• Exact Mass: 1037.56581488 g/mol
• Topological Polar Surface Area (TPSA): 408.00 Ų
• XlogP: -0.20

Synonyms

• Microcystin-RR
• 111755-37-4
• Cyanoginosin RR
• Cyanoginosin-RR
• Cyanoginosin LA, 3-arginyl-5-arginine-
• Cyanoginosin LA, 3-L-arginyl-5-L-arginine
• CZ021GH33H
• Cyanoginosin LA, 3-L-arginine-5-L-arginine-
• (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-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
• DTXSID40880085
• C19995
• (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-(diaminomethylideneamino)propyl)-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
• RefChem:818839
• DTXCID601021681
• 8,15-bis((3-((diaminomethylidene)amino)propyl))-18-(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
• MC-RR
• Microcystin RR from algae
• (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-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
• MCRR
• UNII-CZ021GH33H
• CYCLO(2,3-DIDEHYDRO-N-METHYLALANYL-D-ALANYL-L-ARGINYL-(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-arginyl-(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]
• MICROCYSTINRR
• Microcystin RR calibration solution CRM(0.5ml/Ampoule)
• orb2893576
• SCHEMBL12105241
• SCHEMBL29350648
• MSK9127
• CHEBI:133296
• JIGDOBKZMULDHS-UUHBQKJESA-N
• HY-P0217
• FM73136
• MSK9127-10
• Microcystin-RR Calibration Solution CRM
• DA-55469
• CS-0021539
• Microcystin RR Solution in Methanol, 10ug/mL
• MICROCYSTIN LA, 3-L-ARGININE-5-L-ARGININE-
• Microcystin RR from algae, >=90% (HPLC), solid
• Q27275898
• (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-Bis[3-(carbamimidoylamino)propyl]-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-ARGINYL-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)
• CYCLO(D-ALA-L-ARG-((3S)-3-METHYL-D-BETAASP-)-L-ARG-((2S,3S)-2-METHYL-3-((1E,3E,5S,6S)-3,5-DIMETHYL-6-METHOXY-7-PHENYL-1,3-HEPTADIENE-1-YL)-BETAALA-)-D-GAMMAGLU-N-METHYL-DHA-)
• cyclo[D-alanyl-L-arginyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanyl]

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	99.96%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.52%	96.09%
CHEMBL4072	P07858	Cathepsin B	96.88%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.17%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.29%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.98%	99.17%
CHEMBL3837	P07711	Cathepsin L	92.38%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.98%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.73%	97.64%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.92%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.52%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.45%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.60%	97.09%
CHEMBL1255126	O15151	Protein Mdm4	84.61%	90.20%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.01%	93.00%
CHEMBL4644	P41968	Melanocortin receptor 3	83.84%	99.52%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.09%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.16%	96.47%
CHEMBL1951	P21397	Monoamine oxidase A	81.14%	91.49%
CHEMBL2535	P11166	Glucose transporter	80.82%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6438357
• LOTUS: LTS0081858
• wikiData: Q27275898