(D-Met(O)1)MC-LR
| Internal ID | 91d19efd-b89e-4cde-a940-1ce930c9075c |
| 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]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfinylethyl)-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/C51H78N10O13S/c1-28(2)25-39-48(68)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(74-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)57-37(47(67)59-39)22-24-75(10)73/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+,75?/m0/s1 |
| InChI Key | FYGVSVGVTBXKSQ-ZKCOOUHSSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C51H78N10O13S |
| Molecular Weight | 1071.30 g/mol |
| Exact Mass | 1070.54705375 g/mol |
| Topological Polar Surface Area (TPSA) | 379.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.37 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 18 |
| DTXSID401334632 |
| 1651178-05-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5678 | 56.78% |
| Caco-2 | - | 0.8650 | 86.50% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4278 | 42.78% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9441 | 94.41% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.8674 | 86.74% |
| CYP3A4 substrate | + | 0.7405 | 74.05% |
| CYP2C9 substrate | + | 0.5788 | 57.88% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.8540 | 85.40% |
| CYP2C9 inhibition | - | 0.7156 | 71.56% |
| CYP2C19 inhibition | - | 0.6879 | 68.79% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | - | 0.7196 | 71.96% |
| CYP2C8 inhibition | + | 0.7954 | 79.54% |
| CYP inhibitory promiscuity | - | 0.9753 | 97.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5857 | 58.57% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7000 | 70.00% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8197 | 81.97% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7816 | 78.16% |
| Acute Oral Toxicity (c) | III | 0.4380 | 43.80% |
| Estrogen receptor binding | + | 0.7154 | 71.54% |
| Androgen receptor binding | + | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.6894 | 68.94% |
| Glucocorticoid receptor binding | + | 0.6981 | 69.81% |
| Aromatase binding | + | 0.6669 | 66.69% |
| PPAR gamma | + | 0.7941 | 79.41% |
| Honey bee toxicity | - | 0.6671 | 66.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8798 | 87.98% |
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 | 99.98% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.64% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.05% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.33% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.69% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.05% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.50% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.46% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.27% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.27% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.45% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.12% | 91.71% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 87.52% | 99.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.75% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.63% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.68% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.87% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.00% | 90.08% |
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.
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| There are no matching plants. |
| PubChem | 146683874 |
| LOTUS | LTS0236270 |
| wikiData | Q104246713 |