[D-Asp3]-Microcystin-WR

Details

• Internal ID: 3368b4d9-8d9b-4641-9ba3-c1aa697fc323
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-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/C53H71N11O12/c1-29(24-30(2)43(76-7)25-34-14-9-8-10-15-34)19-20-37-31(3)46(67)61-40(51(72)73)21-22-45(66)64(6)33(5)48(69)58-32(4)47(68)62-41(26-35-28-57-38-17-12-11-16-36(35)38)50(71)63-42(52(74)75)27-44(65)59-39(49(70)60-37)18-13-23-56-53(54)55/h8-12,14-17,19-20,24,28,30-32,37,39-43,57H,5,13,18,21-23,25-27H2,1-4,6-7H3,(H,58,69)(H,59,65)(H,60,70)(H,61,67)(H,62,68)(H,63,71)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,29-24+/t30-,31-,32+,37-,39-,40+,41-,42+,43-/m0/s1
• InChI Key: JFISXJSHBWUTGA-DUJZQNBCSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₁N₁₁O₁₂
• Molecular Weight: 1054.20 g/mol
• Exact Mass: 1053.52836674 g/mol
• Topological Polar Surface Area (TPSA): 359.00 Ų
• XlogP: 2.10

Synonyms

• [D-Asp3]-Microcystin-WR
• DTXSID801335563

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	99.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.07%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.04%	91.49%
CHEMBL3837	P07711	Cathepsin L	98.02%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.74%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.25%	97.64%
CHEMBL4644	P41968	Melanocortin receptor 3	96.63%	99.52%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.55%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.60%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.90%	91.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.88%	88.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.77%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.63%	86.33%
CHEMBL4072	P07858	Cathepsin B	90.91%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.77%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	90.26%	94.75%
CHEMBL2535	P11166	Glucose transporter	89.77%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL1255126	O15151	Protein Mdm4	88.83%	90.20%
CHEMBL217	P14416	Dopamine D2 receptor	88.33%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.74%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.63%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.12%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	84.49%	98.59%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.39%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.23%	95.50%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.23%	90.71%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.74%	95.00%
CHEMBL3891	P07384	Calpain 1	81.57%	93.04%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.63%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588249
• LOTUS: LTS0072857
• wikiData: Q104246692