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3,7-Didesmethylmicrocystin LR

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 38af00b0-a0ad-4fc5-b1de-c9e21e02a36e
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]-5,19-dimethyl-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
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1
InChI Key PENYTKSZIDPONS-NGLWDUFTSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70N10O12
Molecular Weight 967.10 g/mol
Exact Mass 966.51746771 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.03
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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[D-Asp3,Dha7]MC-LR
126268-88-0
3,7-Ddmc LR
DTXSID501046111
Cyclo(2,3-didehydroalanyl-D-alanyl-L-leucyl-D-beta-aspartyl-L-arginyl-(2S,4E,6E,8S,9S)-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyl-L-3-aminodecanoyl-D-gamma-glutamyl)

2D Structure

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2D Structure of 3,7-Didesmethylmicrocystin LR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7593 75.93%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7572 75.72%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9425 94.25%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.8558 85.58%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate + 0.5888 58.88%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.8682 86.82%
CYP2C9 inhibition - 0.7839 78.39%
CYP2C19 inhibition - 0.7403 74.03%
CYP2D6 inhibition - 0.8981 89.81%
CYP1A2 inhibition - 0.8029 80.29%
CYP2C8 inhibition + 0.7809 78.09%
CYP inhibitory promiscuity - 0.9397 93.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6240 62.40%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7646 76.46%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7470 74.70%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5682 56.82%
skin sensitisation - 0.8226 82.26%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6035 60.35%
Acute Oral Toxicity (c) I 0.3795 37.95%
Estrogen receptor binding + 0.7788 77.88%
Androgen receptor binding + 0.7184 71.84%
Thyroid receptor binding + 0.6138 61.38%
Glucocorticoid receptor binding + 0.5927 59.27%
Aromatase binding + 0.6542 65.42%
PPAR gamma + 0.7820 78.20%
Honey bee toxicity - 0.6539 65.39%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8665 86.65%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.48% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.12% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.32% 94.45%
CHEMBL3837 P07711 Cathepsin L 96.20% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.49% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.57% 85.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.35% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.02% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.70% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.57% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 92.48% 90.20%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.71% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.91% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.48% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.21% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.90% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.75% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.63% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.22% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 84.61% 97.05%
CHEMBL2535 P11166 Glucose transporter 84.58% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.38% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.05% 93.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.72% 92.88%
CHEMBL4072 P07858 Cathepsin B 83.57% 93.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.49% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.17% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.07% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 6441615
LOTUS LTS0020083
wikiData Q104246659