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[D-Glu(OCH2CH(CH3)OH)6]MC-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 7d860da3-11b0-45a9-8099-171548c8fcae
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-(2-hydroxypropoxycarbonyl)-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-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H80N10O13/c1-28(2)24-40-49(70)61-43(50(71)72)33(7)45(66)58-38(18-15-23-55-52(53)54)48(69)57-37(20-19-29(3)25-30(4)41(74-11)26-36-16-13-12-14-17-36)32(6)44(65)59-39(51(73)75-27-31(5)63)21-22-42(64)62(10)35(9)47(68)56-34(8)46(67)60-40/h12-14,16-17,19-20,25,28,30-34,37-41,43,63H,9,15,18,21-24,26-27H2,1-8,10-11H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H4,53,54,55)/b20-19+,29-25+/t30-,31?,32-,33-,34+,37-,38-,39+,40-,41-,43+/m0/s1
InChI Key BIPKFIXFAARAAI-GBMZIOTESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C52H80N10O13
Molecular Weight 1053.20 g/mol
Exact Mass 1052.59063264 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [D-Glu(OCH2CH(CH3)OH)6]MC-LR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5086 50.86%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6306 63.06%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8177 81.77%
OATP1B3 inhibitior + 0.9257 92.57%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9342 93.42%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate + 0.8686 86.86%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 0.8154 81.54%
CYP2D6 substrate - 0.8671 86.71%
CYP3A4 inhibition - 0.8335 83.35%
CYP2C9 inhibition - 0.7122 71.22%
CYP2C19 inhibition - 0.7228 72.28%
CYP2D6 inhibition - 0.8918 89.18%
CYP1A2 inhibition - 0.7521 75.21%
CYP2C8 inhibition + 0.7964 79.64%
CYP inhibitory promiscuity - 0.9594 95.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5780 57.80%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7552 75.52%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.6228 62.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7133 71.33%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5889 58.89%
skin sensitisation - 0.8269 82.69%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7819 78.19%
Acute Oral Toxicity (c) I 0.5547 55.47%
Estrogen receptor binding + 0.7395 73.95%
Androgen receptor binding + 0.7403 74.03%
Thyroid receptor binding + 0.6598 65.98%
Glucocorticoid receptor binding + 0.7018 70.18%
Aromatase binding + 0.6898 68.98%
PPAR gamma + 0.8116 81.16%
Honey bee toxicity - 0.6526 65.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8485 84.85%

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 99.88% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.34% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.98% 86.33%
CHEMBL4072 P07858 Cathepsin B 95.26% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.89% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.79% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.16% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.96% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.91% 95.89%
CHEMBL3837 P07711 Cathepsin L 90.89% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.55% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.57% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.76% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 84.84% 90.20%
CHEMBL2535 P11166 Glucose transporter 83.89% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.89% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.75% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.22% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.08% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.96% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.86% 95.50%
CHEMBL3891 P07384 Calpain 1 81.82% 93.04%
CHEMBL1951 P21397 Monoamine oxidase A 80.42% 91.49%

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 10418620
LOTUS LTS0073251
wikiData Q104246688