Svetamycin G
| Internal ID | fb1d7213-bfa6-43bd-a424-3a8900f49a44 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,5S,10S,13S,14S,15R,23S,26S)-5-bromo-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)Br)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)Br)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/C26H39BrN8O10/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 | FUGCIYKMSBCHMT-WIBSRNQJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H39BrN8O10 |
| Molecular Weight | 703.50 g/mol |
| Exact Mass | 702.19725 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -4.02 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5689 | 56.89% |
| Caco-2 | - | 0.8488 | 84.88% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4550 | 45.50% |
| OATP2B1 inhibitior | - | 0.5760 | 57.60% |
| OATP1B1 inhibitior | + | 0.8217 | 82.17% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8028 | 80.28% |
| P-glycoprotein inhibitior | + | 0.6657 | 66.57% |
| P-glycoprotein substrate | + | 0.7134 | 71.34% |
| CYP3A4 substrate | + | 0.7179 | 71.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | - | 0.8777 | 87.77% |
| CYP2C9 inhibition | - | 0.7442 | 74.42% |
| CYP2C19 inhibition | - | 0.6685 | 66.85% |
| CYP2D6 inhibition | - | 0.8690 | 86.90% |
| CYP1A2 inhibition | - | 0.8069 | 80.69% |
| CYP2C8 inhibition | + | 0.6117 | 61.17% |
| CYP inhibitory promiscuity | - | 0.9300 | 93.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4714 | 47.14% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9245 | 92.45% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.5448 | 54.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5151 | 51.51% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8162 | 81.62% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6602 | 66.02% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | + | 0.7712 | 77.12% |
| Androgen receptor binding | + | 0.6892 | 68.92% |
| Thyroid receptor binding | + | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | + | 0.6815 | 68.15% |
| Aromatase binding | + | 0.6750 | 67.50% |
| PPAR gamma | + | 0.6739 | 67.39% |
| Honey bee toxicity | - | 0.6920 | 69.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7587 | 75.87% |
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 | 97.70% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.86% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.70% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.16% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.96% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.80% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.58% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.77% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.06% | 95.89% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.73% | 95.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.26% | 98.46% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.06% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.94% | 98.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.44% | 82.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.35% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591398 |
| LOTUS | LTS0152250 |
| wikiData | Q105001684 |