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(epoxyAdda5)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 8273c443-37e2-4d1d-8426-05ccbfc83413
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(E)-2-[3-[(2R,3S)-3-methoxy-4-phenylbutan-2-yl]-2-methyloxiran-2-yl]ethenyl]-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
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H74N10O13/c1-25(2)23-35-45(66)58-38(47(69)70)28(5)41(62)55-33(17-14-22-52-48(50)51)44(65)54-32(20-21-49(8)39(72-49)27(4)36(71-10)24-31-15-12-11-13-16-31)26(3)40(61)56-34(46(67)68)18-19-37(60)59(9)30(7)43(64)53-29(6)42(63)57-35/h11-13,15-16,20-21,25-29,32-36,38-39H,7,14,17-19,22-24H2,1-6,8-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+/t26-,27+,28-,29+,32-,33-,34+,35-,36-,38+,39?,49?/m0/s1
InChI Key ULEIGMUDFOUZQL-MGVLZLMXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H74N10O13
Molecular Weight 1011.20 g/mol
Exact Mass 1010.54368245 g/mol
Topological Polar Surface Area (TPSA) 356.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.17
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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CHEBI:189205
DTXSID901334744
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(E)-2-[3-[(2R,3S)-3-methoxy-4-phenylbutan-2-yl]-2-methyloxiran-2-yl]ethenyl]-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

2D Structure

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2D Structure of (epoxyAdda5)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 - 0.5228 52.28%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5021 50.21%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.8051 80.51%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9301 93.01%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate + 0.8454 84.54%
CYP3A4 substrate + 0.7433 74.33%
CYP2C9 substrate + 0.5788 57.88%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.6569 65.69%
CYP2C9 inhibition - 0.7396 73.96%
CYP2C19 inhibition - 0.6778 67.78%
CYP2D6 inhibition - 0.8748 87.48%
CYP1A2 inhibition - 0.7403 74.03%
CYP2C8 inhibition + 0.7988 79.88%
CYP inhibitory promiscuity - 0.9418 94.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5507 55.07%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9127 91.27%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7050 70.50%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6264 62.64%
skin sensitisation - 0.8164 81.64%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6499 64.99%
Acute Oral Toxicity (c) I 0.3918 39.18%
Estrogen receptor binding + 0.7422 74.22%
Androgen receptor binding + 0.7635 76.35%
Thyroid receptor binding + 0.6441 64.41%
Glucocorticoid receptor binding + 0.6601 66.01%
Aromatase binding + 0.6698 66.98%
PPAR gamma + 0.8045 80.45%
Honey bee toxicity - 0.6766 67.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8567 85.67%

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 99.92% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.56% 98.95%
CHEMBL4072 P07858 Cathepsin B 98.17% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.96% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.00% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.03% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.97% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 91.33% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.94% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.46% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.83% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.17% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.12% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.29% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.19% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.01% 97.33%
CHEMBL1255126 O15151 Protein Mdm4 84.98% 90.20%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.23% 85.14%
CHEMBL3837 P07711 Cathepsin L 83.92% 96.61%
CHEMBL3891 P07384 Calpain 1 83.16% 93.04%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.94% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.74% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.90% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.49% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.06% 96.00%

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 146683856
LOTUS LTS0009093
wikiData Q105275063