Dysideanone B
| Internal ID | 9e05b506-4f08-4735-be91-55d13069ebfa |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (3aS,6S,6aR,11bS,11cS)-9-ethoxy-3a,6,6a-trimethyl-3-methylidene-1,2,4,5,6,7,11b,11c-octahydrobenzo[a]phenalene-8,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O3/c1-6-26-18-11-17(24)19-15-8-7-13(2)22(4)10-9-14(3)23(5,21(15)22)12-16(19)20(18)25/h11,14-15,21H,2,6-10,12H2,1,3-5H3/t14-,15+,21+,22+,23+/m0/s1 |
| InChI Key | ORESXGBZWCQKQL-XJMVPUPPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H30O3 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7970 | 79.70% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7548 | 75.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9665 | 96.65% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8299 | 82.99% |
| P-glycoprotein inhibitior | - | 0.4553 | 45.53% |
| P-glycoprotein substrate | - | 0.7791 | 77.91% |
| CYP3A4 substrate | + | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.8080 | 80.80% |
| CYP2C9 inhibition | - | 0.7013 | 70.13% |
| CYP2C19 inhibition | - | 0.5976 | 59.76% |
| CYP2D6 inhibition | - | 0.8841 | 88.41% |
| CYP1A2 inhibition | - | 0.7230 | 72.30% |
| CYP2C8 inhibition | - | 0.6678 | 66.78% |
| CYP inhibitory promiscuity | - | 0.5791 | 57.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5053 | 50.53% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | - | 0.5663 | 56.63% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3699 | 36.99% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7646 | 76.46% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5366 | 53.66% |
| Acute Oral Toxicity (c) | III | 0.7200 | 72.00% |
| Estrogen receptor binding | + | 0.7225 | 72.25% |
| Androgen receptor binding | + | 0.7825 | 78.25% |
| Thyroid receptor binding | + | 0.5740 | 57.40% |
| Glucocorticoid receptor binding | + | 0.8454 | 84.54% |
| Aromatase binding | + | 0.6058 | 60.58% |
| PPAR gamma | + | 0.7521 | 75.21% |
| Honey bee toxicity | - | 0.6657 | 66.57% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.96% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.52% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.82% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.01% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.37% | 92.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.25% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.93% | 96.43% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.85% | 93.40% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.18% | 97.50% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.83% | 95.52% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.24% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76321231 |
| LOTUS | LTS0070331 |
| wikiData | Q105197513 |