Toxin II, cyanobacterium

Details

• Internal ID: 29b8820a-9fb3-463b-9eb8-b5a2d2910cc5
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-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/C48H72N10O12/c1-26(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-13-21-51-48(49)50)44(64)54-33(18-17-27(3)23-28(4)38(70-9)24-32-14-11-10-12-15-32)29(5)41(61)55-35(46(66)67)19-20-40(60)58(8)31(7)43(63)52-30(6)42(62)56-36/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
• InChI Key: VYEBKSHVYPDMQQ-MREVJOSWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂N₁₀O₁₂
• Molecular Weight: 981.10 g/mol
• Exact Mass: 980.53311777 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: 1.70

Synonyms

• 120011-66-7
• [D-Asp3]MC-LR
• [D-Asp3]-Microcystin-LR
• (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• Cyclo-ala-leu-isoasp-arg-adda-isoglu-N-mdha
• Microcystin-[D-Asp3]-LR
• DTXSID501016182
• HY-P3090
• CS-0144742
• Cyanoginosin LA, 4-D-beta-aspartic acid-5-L-arginine-

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	99.94%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.54%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.73%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.70%	86.33%
CHEMBL4072	P07858	Cathepsin B	95.64%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.12%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.08%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.08%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.63%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.70%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.19%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.12%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	89.38%	90.20%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.77%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.67%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.93%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.69%	90.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.84%	82.69%
CHEMBL2535	P11166	Glucose transporter	84.16%	98.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.87%	97.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.36%	96.47%
CHEMBL4644	P41968	Melanocortin receptor 3	82.31%	99.52%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.72%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.24%	94.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.52%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6440025
• LOTUS: LTS0079745
• wikiData: Q104246662