Microcystin LF

Details

• Internal ID: f19ba810-7034-4f4b-a444-c0e9f6a0ac90
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1
• InChI Key: FEVBMCJUKWWWBT-QVWKUIOOSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₁N₇O₁₂
• Molecular Weight: 986.20 g/mol
• Exact Mass: 985.51607073 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: 5.10

Synonyms

• Microcystin LF
• MC-LF
• SCHEMBL12105264
• DTXSID00891475
• CHEBI:133297
• HY-N11680
• CS-0693711
• (5R,8S,11R,12S,15S,18S,19S,22R)-15-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• cyclo[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-phenylalanyl-(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	99.97%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL4072	P07858	Cathepsin B	96.70%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.63%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.64%	91.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.54%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.52%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.05%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.25%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.56%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.45%	94.45%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.63%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.10%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	85.84%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.65%	97.14%
CHEMBL3837	P07711	Cathepsin L	85.31%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.93%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.30%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.97%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.62%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.51%	93.00%
CHEMBL1255126	O15151	Protein Mdm4	80.91%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16760563
• LOTUS: LTS0084064
• wikiData: Q82003388