11-Hydroxysulfurmycinone
| Internal ID | d42b5fae-e088-4621-bdca-dc2014e72efb |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl (1R,2S,4S)-2,4,5,7,12-pentahydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20O10/c1-8(24)6-23(32)7-11(26)13-14(17(23)22(31)33-2)21(30)15-16(20(13)29)19(28)12-9(18(15)27)4-3-5-10(12)25/h3-5,11,17,25-26,29-30,32H,6-7H2,1-2H3/t11-,17-,23+/m0/s1 |
| InChI Key | SSGMOZLPXXJLNJ-RLAVILMUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H20O10 |
| Molecular Weight | 456.40 g/mol |
| Exact Mass | 456.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEMBL485664 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9446 | 94.46% |
| Caco-2 | - | 0.7981 | 79.81% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6978 | 69.78% |
| OATP2B1 inhibitior | - | 0.5604 | 56.04% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6479 | 64.79% |
| P-glycoprotein inhibitior | - | 0.6286 | 62.86% |
| P-glycoprotein substrate | + | 0.6874 | 68.74% |
| CYP3A4 substrate | + | 0.6545 | 65.45% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | - | 0.6948 | 69.48% |
| CYP2C9 inhibition | - | 0.7782 | 77.82% |
| CYP2C19 inhibition | - | 0.9198 | 91.98% |
| CYP2D6 inhibition | - | 0.8597 | 85.97% |
| CYP1A2 inhibition | - | 0.6679 | 66.79% |
| CYP2C8 inhibition | - | 0.7171 | 71.71% |
| CYP inhibitory promiscuity | - | 0.7947 | 79.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8247 | 82.47% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | + | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4822 | 48.22% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | - | 0.5102 | 51.02% |
| skin sensitisation | - | 0.8999 | 89.99% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5249 | 52.49% |
| Acute Oral Toxicity (c) | III | 0.4977 | 49.77% |
| Estrogen receptor binding | + | 0.8500 | 85.00% |
| Androgen receptor binding | + | 0.6866 | 68.66% |
| Thyroid receptor binding | - | 0.6290 | 62.90% |
| Glucocorticoid receptor binding | + | 0.8059 | 80.59% |
| Aromatase binding | + | 0.5517 | 55.17% |
| PPAR gamma | + | 0.7458 | 74.58% |
| Honey bee toxicity | - | 0.7981 | 79.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 99.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.17% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.50% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.02% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.24% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.82% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.01% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.92% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.95% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.88% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.82% | 96.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.03% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.34% | 90.24% |
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 | 23251486 |
| LOTUS | LTS0186693 |
| wikiData | Q105259653 |