Salinamide E
| Internal ID | 99c25b73-e099-46db-83f4-e0c10f5be224 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,3R)-N-[(3R,6S,9R,12R,15S,18R,19S)-9-benzyl-15-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-2,4-dimethylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H62N6O12/c1-10-23(4)32-39(55)48-35(28-16-18-29(60-9)19-17-28)42(58)49(8)31(20-27-14-12-11-13-15-27)38(54)46-33(25(6)51)40(56)44-30(21-50)43(59)61-26(7)34(41(57)45-32)47-37(53)24(5)36(52)22(2)3/h11-19,22-26,30-36,50-52H,10,20-21H2,1-9H3,(H,44,56)(H,45,57)(H,46,54)(H,47,53)(H,48,55)/t23-,24-,25+,26-,30+,31+,32-,33-,34+,35+,36+/m0/s1 |
| InChI Key | OMRQLNQIRCTHRM-YJDILNHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H62N6O12 |
| Molecular Weight | 855.00 g/mol |
| Exact Mass | 854.44257143 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | -0.12 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6151 | 61.51% |
| Caco-2 | - | 0.8650 | 86.50% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4547 | 45.47% |
| OATP2B1 inhibitior | + | 0.5649 | 56.49% |
| OATP1B1 inhibitior | + | 0.8197 | 81.97% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9229 | 92.29% |
| P-glycoprotein inhibitior | + | 0.7474 | 74.74% |
| P-glycoprotein substrate | + | 0.8190 | 81.90% |
| CYP3A4 substrate | + | 0.7093 | 70.93% |
| CYP2C9 substrate | - | 0.6259 | 62.59% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | + | 0.5443 | 54.43% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.7682 | 76.82% |
| CYP2D6 inhibition | - | 0.8342 | 83.42% |
| CYP1A2 inhibition | - | 0.8971 | 89.71% |
| CYP2C8 inhibition | + | 0.5842 | 58.42% |
| CYP inhibitory promiscuity | - | 0.9035 | 90.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6565 | 65.65% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9125 | 91.25% |
| Skin irritation | - | 0.7915 | 79.15% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3735 | 37.35% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5053 | 50.53% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6689 | 66.89% |
| Acute Oral Toxicity (c) | III | 0.6770 | 67.70% |
| Estrogen receptor binding | + | 0.7983 | 79.83% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | + | 0.5825 | 58.25% |
| Glucocorticoid receptor binding | + | 0.7183 | 71.83% |
| Aromatase binding | + | 0.5339 | 53.39% |
| PPAR gamma | + | 0.7660 | 76.60% |
| Honey bee toxicity | - | 0.7553 | 75.53% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9438 | 94.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.20% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.74% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.60% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.14% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.34% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.29% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.75% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.62% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.62% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.14% | 98.59% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.74% | 93.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.08% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.87% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.74% | 97.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.64% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.35% | 91.11% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 86.12% | 96.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.49% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.79% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.14% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.67% | 92.67% |
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 | 21775308 |
| LOTUS | LTS0035737 |
| wikiData | Q75063199 |