sorboyl-Phe-Ser(1)-Pro-N(Me)Ala-Ala-Pro-(1)
| Internal ID | fd7c75a5-6c13-42d0-b471-7d7c84881900 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2E,4E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexa-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H46N6O8/c1-5-6-8-17-29(42)37-25(20-24-13-9-7-10-14-24)31(44)38-26-21-49-35(48)28-16-12-19-41(28)32(45)22(2)36-30(43)23(3)39(4)34(47)27-15-11-18-40(27)33(26)46/h5-10,13-14,17,22-23,25-28H,11-12,15-16,18-21H2,1-4H3,(H,36,43)(H,37,42)(H,38,44)/b6-5+,17-8+/t22-,23-,25-,26-,27-,28-/m0/s1 |
| InChI Key | BBLLKVNXEOVWAQ-CLHOJCJTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H46N6O8 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.33771245 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.22 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4702 | 47.02% |
| Caco-2 | - | 0.8494 | 84.94% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4437 | 44.37% |
| OATP2B1 inhibitior | - | 0.5668 | 56.68% |
| OATP1B1 inhibitior | + | 0.8322 | 83.22% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9599 | 95.99% |
| P-glycoprotein inhibitior | + | 0.8144 | 81.44% |
| P-glycoprotein substrate | + | 0.8470 | 84.70% |
| CYP3A4 substrate | + | 0.6912 | 69.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.6409 | 64.09% |
| CYP2C9 inhibition | - | 0.9062 | 90.62% |
| CYP2C19 inhibition | - | 0.9322 | 93.22% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.8966 | 89.66% |
| CYP2C8 inhibition | + | 0.5774 | 57.74% |
| CYP inhibitory promiscuity | - | 0.9756 | 97.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6074 | 60.74% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6574 | 65.74% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5285 | 52.85% |
| skin sensitisation | - | 0.8834 | 88.34% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7829 | 78.29% |
| Acute Oral Toxicity (c) | III | 0.6317 | 63.17% |
| Estrogen receptor binding | + | 0.7849 | 78.49% |
| Androgen receptor binding | + | 0.7459 | 74.59% |
| Thyroid receptor binding | + | 0.5851 | 58.51% |
| Glucocorticoid receptor binding | + | 0.7332 | 73.32% |
| Aromatase binding | + | 0.5417 | 54.17% |
| PPAR gamma | + | 0.7734 | 77.34% |
| Honey bee toxicity | - | 0.8304 | 83.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9170 | 91.70% |
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 | 99.87% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.78% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.40% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.75% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.48% | 98.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.72% | 93.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.60% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.89% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.92% | 97.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.81% | 94.66% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.35% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.02% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.99% | 92.97% |
| CHEMBL5028 | O14672 | ADAM10 | 84.81% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.39% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.95% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.13% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.64% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.10% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.06% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101888487 |
| LOTUS | LTS0212324 |
| wikiData | Q104922826 |