Saccharosporone A
| Internal ID | e75f5c4b-f006-427a-8c69-300f39dce7c2 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (3R,4aR,5S,12bS)-4a,5,8-trihydroxy-3-methyl-2,3,4,5,6,12b-hexahydro-1H-benzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O5/c1-9-5-6-12-15-11(7-14(21)19(12,24)8-9)18(23)16-10(17(15)22)3-2-4-13(16)20/h2-4,9,12,14,20-21,24H,5-8H2,1H3/t9-,12+,14+,19-/m1/s1 |
| InChI Key | RNPXALRMZYVFTN-MCQZSGGBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H20O5 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (3R,4aR,5S,12bS)-4a,5,8-trihydroxy-3-methyl-2,3,4,5,6,12b-hexahydro-1H-benzo[a]anthracene-7,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.5926 | 59.26% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8646 | 86.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7141 | 71.41% |
| BSEP inhibitior | - | 0.8668 | 86.68% |
| P-glycoprotein inhibitior | - | 0.8661 | 86.61% |
| P-glycoprotein substrate | - | 0.5177 | 51.77% |
| CYP3A4 substrate | + | 0.6211 | 62.11% |
| CYP2C9 substrate | - | 0.7895 | 78.95% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.8581 | 85.81% |
| CYP2C9 inhibition | - | 0.7548 | 75.48% |
| CYP2C19 inhibition | - | 0.6140 | 61.40% |
| CYP2D6 inhibition | - | 0.8689 | 86.89% |
| CYP1A2 inhibition | + | 0.6231 | 62.31% |
| CYP2C8 inhibition | - | 0.8300 | 83.00% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8851 | 88.51% |
| Skin irritation | - | 0.5442 | 54.42% |
| Skin corrosion | - | 0.9056 | 90.56% |
| Ames mutagenesis | + | 0.5630 | 56.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6652 | 66.52% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7170 | 71.70% |
| skin sensitisation | - | 0.7495 | 74.95% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7090 | 70.90% |
| Acute Oral Toxicity (c) | III | 0.4262 | 42.62% |
| Estrogen receptor binding | + | 0.8357 | 83.57% |
| Androgen receptor binding | + | 0.6346 | 63.46% |
| Thyroid receptor binding | - | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | + | 0.6086 | 60.86% |
| PPAR gamma | + | 0.7817 | 78.17% |
| Honey bee toxicity | - | 0.8874 | 88.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.27% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.01% | 91.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.53% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.41% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.39% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.44% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.54% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.18% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.75% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.95% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.54% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.62% | 97.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.17% | 96.67% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.44% | 97.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.91% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.41% | 91.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.75% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.39% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.39% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71734101 |
| LOTUS | LTS0065667 |
| wikiData | Q104887581 |