[L-Ser7]MC-EE(OMe)
| Internal ID | ff144cb6-ef2a-4898-9c72-c9294b0c6e1d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-(2-carboxyethyl)-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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/C47H67N7O17/c1-24(21-25(2)35(70-6)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)53-33(46(66)67)15-18-36(56)49-34(23-55)45(65)48-28(5)42(62)52-31(16-19-37(57)58)44(64)54-39(47(68)69)27(4)41(61)51-32(43(63)50-30)17-20-38(59)71-7/h8-14,21,25-28,30-35,39,55H,15-20,22-23H2,1-7H3,(H,48,65)(H,49,56)(H,50,63)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,57,58)(H,66,67)(H,68,69)/b14-13+,24-21+/t25-,26-,27-,28+,30-,31-,32-,33+,34-,35-,39+/m0/s1 |
| InChI Key | RCXSHZJBABBPCQ-XSTWSXKBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C47H67N7O17 |
| Molecular Weight | 1002.10 g/mol |
| Exact Mass | 1001.45934369 g/mol |
| Topological Polar Surface Area (TPSA) | 371.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -1.16 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| DTXSID101319493 |
![2D Structure of [L-Ser7]MC-EE(OMe)](https://plantaedb.com/storage/docs/compounds/2023/11/l-ser7mc-eeome.jpg "2D Structure of [L-Ser7]MC-EE(OMe)")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7147 | 71.47% |
| Caco-2 | - | 0.8653 | 86.53% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7804 | 78.04% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | + | 0.9075 | 90.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8947 | 89.47% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.8067 | 80.67% |
| CYP3A4 substrate | + | 0.7111 | 71.11% |
| CYP2C9 substrate | - | 0.8204 | 82.04% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.7965 | 79.65% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.9039 | 90.39% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.8535 | 85.35% |
| CYP2C8 inhibition | + | 0.7140 | 71.40% |
| CYP inhibitory promiscuity | - | 0.9408 | 94.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6781 | 67.81% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.7845 | 78.45% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6832 | 68.32% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8104 | 81.04% |
| Acute Oral Toxicity (c) | III | 0.6283 | 62.83% |
| Estrogen receptor binding | + | 0.8122 | 81.22% |
| Androgen receptor binding | + | 0.6960 | 69.60% |
| Thyroid receptor binding | + | 0.5774 | 57.74% |
| Glucocorticoid receptor binding | + | 0.6292 | 62.92% |
| Aromatase binding | + | 0.5808 | 58.08% |
| PPAR gamma | + | 0.7848 | 78.48% |
| Honey bee toxicity | - | 0.7185 | 71.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5176 | 51.76% |
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 | 99.89% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.53% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.30% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.01% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.29% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.97% | 90.08% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.43% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.20% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.77% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.17% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.82% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.58% | 91.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.74% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.86% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.39% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683846 |
| LOTUS | LTS0134266 |
| wikiData | Q105234065 |