Rimosamide D
| Internal ID | 923642a6-a6da-4648-9e35-35964a85c53f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | (3S)-3-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-[(2S)-2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40N4O7/c1-16(2)24(28)26(36)31-12-8-11-20(31)21(14-23(33)34)38-27(37)19(13-18-9-6-5-7-10-18)30-22(32)15-29-25(35)17(3)4/h5-7,9-10,16-17,19-21,24H,8,11-15,28H2,1-4H3,(H,29,35)(H,30,32)(H,33,34)/t19-,20-,21-,24-/m0/s1 |
| InChI Key | PHGCGKYPFRBASZ-CIEVZJJWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H40N4O7 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.28969963 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5459 | 54.59% |
| Caco-2 | - | 0.8300 | 83.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6529 | 65.29% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6800 | 68.00% |
| P-glycoprotein inhibitior | + | 0.7403 | 74.03% |
| P-glycoprotein substrate | + | 0.6828 | 68.28% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.8050 | 80.50% |
| CYP3A4 inhibition | - | 0.5620 | 56.20% |
| CYP2C9 inhibition | - | 0.8764 | 87.64% |
| CYP2C19 inhibition | - | 0.6415 | 64.15% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | - | 0.8720 | 87.20% |
| CYP2C8 inhibition | - | 0.5977 | 59.77% |
| CYP inhibitory promiscuity | - | 0.8585 | 85.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6344 | 63.44% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | - | 0.8026 | 80.26% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7051 | 70.51% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6909 | 69.09% |
| skin sensitisation | - | 0.9113 | 91.13% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7551 | 75.51% |
| Acute Oral Toxicity (c) | III | 0.6604 | 66.04% |
| Estrogen receptor binding | + | 0.6515 | 65.15% |
| Androgen receptor binding | + | 0.6261 | 62.61% |
| Thyroid receptor binding | + | 0.5677 | 56.77% |
| Glucocorticoid receptor binding | + | 0.7179 | 71.79% |
| Aromatase binding | + | 0.5340 | 53.40% |
| PPAR gamma | + | 0.6401 | 64.01% |
| Honey bee toxicity | - | 0.8325 | 83.25% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4532 | 45.32% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.91% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.63% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.19% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 94.41% | 89.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.82% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.08% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.96% | 96.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.89% | 97.64% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 87.88% | 98.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.86% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.85% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.37% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.46% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.88% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.93% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.82% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.94% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.02% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.56% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.27% | 90.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.12% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.11% | 96.03% |
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 | 146684524 |
| LOTUS | LTS0244786 |
| wikiData | Q105208944 |