Saccharothrixone A
| Internal ID | 214f11c3-dfcd-4748-83e5-41a6638840dc |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl (1S)-4-hydroxy-7-methoxy-5-methyl-3-oxo-1-[(1R,2S,6R)-1,2,6-trihydroxy-3-methoxy-5-oxocyclohex-3-en-1-yl]-1H-benzo[f][2]benzofuran-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O11/c1-8-14-9(6-12(31-2)15(8)21(28)33-4)5-10-16(17(14)25)22(29)34-20(10)23(30)18(26)11(24)7-13(32-3)19(23)27/h5-7,18-20,25-27,30H,1-4H3/t18-,19+,20-,23-/m0/s1 |
| InChI Key | SSGAWPSGWGGBIW-SRYPRDQNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H22O11 |
| Molecular Weight | 474.40 g/mol |
| Exact Mass | 474.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL3609612 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.7398 | 73.98% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6661 | 66.61% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.7084 | 70.84% |
| OATP1B3 inhibitior | + | 0.8789 | 87.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6722 | 67.22% |
| P-glycoprotein inhibitior | + | 0.6099 | 60.99% |
| P-glycoprotein substrate | + | 0.5338 | 53.38% |
| CYP3A4 substrate | + | 0.6927 | 69.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.6030 | 60.30% |
| CYP2C9 inhibition | - | 0.7492 | 74.92% |
| CYP2C19 inhibition | - | 0.8399 | 83.99% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.8589 | 85.89% |
| CYP2C8 inhibition | + | 0.7745 | 77.45% |
| CYP inhibitory promiscuity | + | 0.6067 | 60.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.5214 | 52.14% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8158 | 81.58% |
| Skin irritation | - | 0.7591 | 75.91% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6077 | 60.77% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5334 | 53.34% |
| skin sensitisation | - | 0.8454 | 84.54% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5107 | 51.07% |
| Acute Oral Toxicity (c) | III | 0.4497 | 44.97% |
| Estrogen receptor binding | + | 0.8039 | 80.39% |
| Androgen receptor binding | + | 0.7046 | 70.46% |
| Thyroid receptor binding | + | 0.5803 | 58.03% |
| Glucocorticoid receptor binding | + | 0.7391 | 73.91% |
| Aromatase binding | - | 0.4921 | 49.21% |
| PPAR gamma | + | 0.6359 | 63.59% |
| Honey bee toxicity | - | 0.8323 | 83.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.69% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.01% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.76% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.16% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.08% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.21% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.97% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.77% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.61% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.30% | 99.15% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.19% | 80.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.80% | 83.10% |
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 | 122187719 |
| LOTUS | LTS0030863 |
| wikiData | Q77384832 |