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7-Desmethylmicrocystin-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 00222113-f52b-4c01-8ad5-66c8a508bb98
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-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
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H72N10O12/c1-25(2)22-36-45(65)58-39(47(68)69)29(6)41(61)55-34(16-13-21-51-48(49)50)44(64)54-33(18-17-26(3)23-27(4)37(70-9)24-32-14-11-10-12-15-32)28(5)40(60)56-35(46(66)67)19-20-38(59)52-30(7)42(62)53-31(8)43(63)57-36/h10-12,14-15,17-18,23,25,27-29,31,33-37,39H,7,13,16,19-22,24H2,1-6,8-9H3,(H,52,59)(H,53,62)(H,54,64)(H,55,61)(H,56,60)(H,57,63)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-23+/t27-,28-,29-,31+,33-,34-,35+,36-,37-,39+/m0/s1
InChI Key WLWITBHAANNFHV-NDUWXMRTSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72N10O12
Molecular Weight 981.10 g/mol
Exact Mass 980.53311777 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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(Dha7)microcystin-LR
[Dha7]MC-LR
HY-N11683
CS-0693717

2D Structure

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2D Structure of 7-Desmethylmicrocystin-LR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7148 71.48%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7159 71.59%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9336 93.36%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8482 84.82%
CYP3A4 substrate + 0.7326 73.26%
CYP2C9 substrate + 0.5888 58.88%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.8827 88.27%
CYP2C9 inhibition - 0.7899 78.99%
CYP2C19 inhibition - 0.7386 73.86%
CYP2D6 inhibition - 0.9014 90.14%
CYP1A2 inhibition - 0.8055 80.55%
CYP2C8 inhibition + 0.7881 78.81%
CYP inhibitory promiscuity - 0.9390 93.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6238 62.38%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.7669 76.69%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7385 73.85%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5111 51.11%
skin sensitisation - 0.8203 82.03%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6572 65.72%
Acute Oral Toxicity (c) I 0.4421 44.21%
Estrogen receptor binding + 0.7697 76.97%
Androgen receptor binding + 0.7152 71.52%
Thyroid receptor binding + 0.6275 62.75%
Glucocorticoid receptor binding + 0.6225 62.25%
Aromatase binding + 0.6530 65.30%
PPAR gamma + 0.7858 78.58%
Honey bee toxicity - 0.6587 65.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7833 78.33%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.78% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.92% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.43% 95.56%
CHEMBL3837 P07711 Cathepsin L 94.23% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.01% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.23% 91.71%
CHEMBL1255126 O15151 Protein Mdm4 92.49% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.25% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.62% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.09% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.76% 85.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.30% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.91% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.11% 94.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.47% 95.50%
CHEMBL4072 P07858 Cathepsin B 87.26% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.50% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.95% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.85% 93.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.80% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.54% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.37% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 81.89% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.64% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.29% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 80.44% 91.19%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.30% 95.00%

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 101642889
LOTUS LTS0259651
wikiData Q77491954