Setamycin; Bafilomycin B1; KM-6054
| Internal ID | 121f971f-9700-4da9-be21-2ee8c97e6b3c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [2-hydroxy-2-[3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate |
| SMILES (Canonical) | CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C |
| SMILES (Isomeric) | CC1C/C(=C/C=C/C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C |
| InChI | InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21- |
| InChI Key | KFUFLYSBMNNJTF-UNPKUBMASA-N |
| Popularity | 55 references in papers |
| Molecular Formula | C44H65NO13 |
| Molecular Weight | 816.00 g/mol |
| Exact Mass | 815.44559113 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| BS-1062 |
| Setamycin; Bafilomycin B1; KM-6054 |
| [2-Hydroxy-2-[3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7472 | 74.72% |
| Caco-2 | - | 0.8594 | 85.94% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5885 | 58.85% |
| OATP2B1 inhibitior | - | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.8306 | 83.06% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.9268 | 92.68% |
| P-glycoprotein inhibitior | + | 0.7593 | 75.93% |
| P-glycoprotein substrate | + | 0.7967 | 79.67% |
| CYP3A4 substrate | + | 0.7406 | 74.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.7977 | 79.77% |
| CYP2C9 inhibition | - | 0.7658 | 76.58% |
| CYP2C19 inhibition | - | 0.7973 | 79.73% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.8842 | 88.42% |
| CYP2C8 inhibition | + | 0.8014 | 80.14% |
| CYP inhibitory promiscuity | - | 0.8630 | 86.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6057 | 60.57% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.7437 | 74.37% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | + | 0.5130 | 51.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6829 | 68.29% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5727 | 57.27% |
| skin sensitisation | - | 0.8464 | 84.64% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7057 | 70.57% |
| Acute Oral Toxicity (c) | III | 0.5838 | 58.38% |
| Estrogen receptor binding | + | 0.8126 | 81.26% |
| Androgen receptor binding | + | 0.6557 | 65.57% |
| Thyroid receptor binding | + | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | + | 0.8132 | 81.32% |
| Aromatase binding | + | 0.6390 | 63.90% |
| PPAR gamma | + | 0.7802 | 78.02% |
| Honey bee toxicity | - | 0.6243 | 62.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4021 | 40.21% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.64% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.21% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.18% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.02% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.22% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.96% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.76% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.54% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.05% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.23% | 93.40% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.70% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.88% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.86% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.76% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.34% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.70% | 95.89% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.66% | 88.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.46% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.46% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.69% | 97.05% |
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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| PubChem | 13375090 |
| LOTUS | LTS0101942 |
| wikiData | Q75065630 |