((6Z)-Adda5)MC-LR
| Internal ID | 2ee0b5dd-afbf-4c40-b9ff-58a6f0204824 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3Z,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-11,22-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(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)/b19-18+,27-24-/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 |
| InChI Key | ZYZCGGRZINLQBL-SGIIWDTFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C49H74N10O12 |
| Molecular Weight | 995.20 g/mol |
| Exact Mass | 994.54876783 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5298 | 52.98% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5990 | 59.90% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8220 | 82.20% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9121 | 91.21% |
| P-glycoprotein inhibitior | + | 0.7468 | 74.68% |
| P-glycoprotein substrate | + | 0.8662 | 86.62% |
| CYP3A4 substrate | + | 0.7382 | 73.82% |
| CYP2C9 substrate | + | 0.5767 | 57.67% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.8003 | 80.03% |
| CYP2C9 inhibition | - | 0.7248 | 72.48% |
| CYP2C19 inhibition | - | 0.6961 | 69.61% |
| CYP2D6 inhibition | - | 0.8881 | 88.81% |
| CYP1A2 inhibition | - | 0.7609 | 76.09% |
| CYP2C8 inhibition | + | 0.7726 | 77.26% |
| CYP inhibitory promiscuity | - | 0.9409 | 94.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6069 | 60.69% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9012 | 90.12% |
| Skin irritation | - | 0.7602 | 76.02% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6014 | 60.14% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7511 | 75.11% |
| Acute Oral Toxicity (c) | I | 0.8102 | 81.02% |
| Estrogen receptor binding | + | 0.7527 | 75.27% |
| Androgen receptor binding | + | 0.7363 | 73.63% |
| Thyroid receptor binding | + | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | + | 0.6634 | 66.34% |
| Aromatase binding | + | 0.6502 | 65.02% |
| PPAR gamma | + | 0.7916 | 79.16% |
| Honey bee toxicity | - | 0.6803 | 68.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8531 | 85.31% |
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 | 99.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.51% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.68% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.40% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.44% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.86% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.10% | 97.64% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.74% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.99% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.38% | 90.20% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.19% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.15% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.72% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.62% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.08% | 98.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.87% | 97.33% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 81.79% | 99.52% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.51% | 100.00% |
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 | 6540780 |
| LOTUS | LTS0031671 |
| wikiData | Q104246675 |