[seco-1/2]MC-LR
| Internal ID | 4cdfa564-417b-4b37-b154-dc009eaf7d93 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S,4E,6E,8S,9S)-1-[[(1R)-1-carboxy-4-[[3-[[(1R)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-4-oxobutyl]amino]-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyldeca-4,6-dien-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H76N10O13/c1-26(2)23-34(50)44(64)58-40(48(70)71)30(6)42(62)56-36(17-14-22-53-49(51)52)45(65)55-35(19-18-27(3)24-28(4)38(72-10)25-33-15-12-11-13-16-33)29(5)41(61)57-37(47(68)69)20-21-39(60)59(9)32(8)43(63)54-31(7)46(66)67/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25,50H2,1-7,9-10H3,(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,66,67)(H,68,69)(H,70,71)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36-,37+,38-,40+/m0/s1 |
| InChI Key | IENVPMAERSWHAY-RNJNOEPSSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C49H76N10O13 |
| Molecular Weight | 1013.20 g/mol |
| Exact Mass | 1012.55933252 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 32 |
| DTXSID401046106 |
![2D Structure of [seco-1/2]MC-LR](https://plantaedb.com/storage/docs/compounds/2023/11/seco-12mc-lr.jpg "2D Structure of [seco-1/2]MC-LR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4851 | 48.51% |
| Caco-2 | - | 0.8640 | 86.40% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6954 | 69.54% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9221 | 92.21% |
| P-glycoprotein inhibitior | + | 0.7443 | 74.43% |
| P-glycoprotein substrate | + | 0.8367 | 83.67% |
| CYP3A4 substrate | + | 0.7434 | 74.34% |
| CYP2C9 substrate | - | 0.7973 | 79.73% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.6447 | 64.47% |
| CYP2C9 inhibition | - | 0.7020 | 70.20% |
| CYP2C19 inhibition | - | 0.6637 | 66.37% |
| CYP2D6 inhibition | - | 0.8608 | 86.08% |
| CYP1A2 inhibition | - | 0.7642 | 76.42% |
| CYP2C8 inhibition | + | 0.7302 | 73.02% |
| CYP inhibitory promiscuity | - | 0.8799 | 87.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6447 | 64.47% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.8990 | 89.90% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6759 | 67.59% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5404 | 54.04% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5695 | 56.95% |
| Acute Oral Toxicity (c) | III | 0.4006 | 40.06% |
| Estrogen receptor binding | + | 0.7195 | 71.95% |
| Androgen receptor binding | + | 0.7381 | 73.81% |
| Thyroid receptor binding | + | 0.6479 | 64.79% |
| Glucocorticoid receptor binding | + | 0.6628 | 66.28% |
| Aromatase binding | + | 0.6788 | 67.88% |
| PPAR gamma | + | 0.7899 | 78.99% |
| Honey bee toxicity | - | 0.6377 | 63.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9203 | 92.03% |
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 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.79% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.06% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.54% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.34% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.61% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.43% | 99.35% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.32% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.11% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.59% | 93.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.30% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.78% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.04% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.40% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.30% | 95.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.52% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.61% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.76% | 93.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.31% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.48% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.46% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.19% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.08% | 86.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.04% | 98.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.52% | 96.47% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.46% | 92.29% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.08% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.91% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.56% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.47% | 90.71% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.69% | 97.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.62% | 97.14% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.09% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583203 |
| LOTUS | LTS0150002 |
| wikiData | Q104203189 |