Svetamycin C
| Internal ID | d68d4f92-54bd-40b8-846a-4ad5578c7799 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,5S,10S,13S,14S,15R,23S,26S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29,29-tetramethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone |
| SMILES (Canonical) | CC1C(=O)N2C(CC(CN2)Cl)C(=O)N3C(CCC(N3)(C)C)C(=O)NC(C(=O)OCC(=O)N4C(C(C(C=N4)O)O)C(=O)N1)(C)CO |
| SMILES (Isomeric) | C[C@H]1C(=O)N2[C@H](C[C@@H](CN2)Cl)C(=O)N3[C@@H](CCC(N3)(C)C)C(=O)N[C@@](C(=O)OCC(=O)N4[C@@H]([C@@H]([C@@H](C=N4)O)O)C(=O)N1)(C)CO |
| InChI | InChI=1S/C26H39ClN8O10/c1-12-22(42)33-15(7-13(27)8-28-33)23(43)34-14(5-6-25(2,3)32-34)20(40)31-26(4,11-36)24(44)45-10-17(38)35-18(21(41)30-12)19(39)16(37)9-29-35/h9,12-16,18-19,28,32,36-37,39H,5-8,10-11H2,1-4H3,(H,30,41)(H,31,40)/t12-,13-,14-,15+,16+,18-,19+,26-/m0/s1 |
| InChI Key | KBWDESYXICMIBW-WIBSRNQJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H39ClN8O10 |
| Molecular Weight | 659.10 g/mol |
| Exact Mass | 658.2477672 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -4.18 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5377 | 53.77% |
| Caco-2 | - | 0.8501 | 85.01% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4953 | 49.53% |
| OATP2B1 inhibitior | - | 0.5765 | 57.65% |
| OATP1B1 inhibitior | + | 0.8209 | 82.09% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8645 | 86.45% |
| P-glycoprotein inhibitior | + | 0.6738 | 67.38% |
| P-glycoprotein substrate | + | 0.7041 | 70.41% |
| CYP3A4 substrate | + | 0.7264 | 72.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8423 | 84.23% |
| CYP3A4 inhibition | - | 0.8736 | 87.36% |
| CYP2C9 inhibition | - | 0.7558 | 75.58% |
| CYP2C19 inhibition | - | 0.6630 | 66.30% |
| CYP2D6 inhibition | - | 0.8728 | 87.28% |
| CYP1A2 inhibition | - | 0.8144 | 81.44% |
| CYP2C8 inhibition | + | 0.6120 | 61.20% |
| CYP inhibitory promiscuity | - | 0.9425 | 94.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4665 | 46.65% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9257 | 92.57% |
| Skin irritation | - | 0.7593 | 75.93% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | + | 0.5152 | 51.52% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5220 | 52.20% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8171 | 81.71% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6752 | 67.52% |
| Acute Oral Toxicity (c) | III | 0.5844 | 58.44% |
| Estrogen receptor binding | + | 0.7650 | 76.50% |
| Androgen receptor binding | + | 0.6894 | 68.94% |
| Thyroid receptor binding | + | 0.5795 | 57.95% |
| Glucocorticoid receptor binding | + | 0.6776 | 67.76% |
| Aromatase binding | + | 0.6890 | 68.90% |
| PPAR gamma | + | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.6494 | 64.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7400 | 74.00% |
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 | 98.59% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.68% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.51% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.08% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.35% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.50% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.31% | 89.05% |
| CHEMBL204 | P00734 | Thrombin | 83.51% | 96.01% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 82.09% | 98.57% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.39% | 98.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.22% | 90.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.12% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591394 |
| LOTUS | LTS0148594 |
| wikiData | Q105138569 |