Adociaquinone A
| Internal ID | cbdd4f05-5af5-4c45-a46e-450bc286a7d3 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (1S)-1-methyl-10,10-dioxo-18-oxa-10lambda6-thia-7-azahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-2(15),3,6(11),13,17(24),19-hexaene-5,12,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H17NO6S/c1-22-4-2-3-10-9-29-20(15(10)22)18(25)13-7-11-12(8-14(13)22)17(24)16-21(19(11)26)30(27,28)6-5-23-16/h7-9,23H,2-6H2,1H3/t22-/m0/s1 |
| InChI Key | BOWXVFKIAWTBOA-QFIPXVFZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H17NO6S |
| Molecular Weight | 423.40 g/mol |
| Exact Mass | 423.07765844 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| Adociaquinone A |
| CHEMBL336253 |
| BDBM50485671 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.7735 | 77.35% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4649 | 46.49% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5087 | 50.87% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5724 | 57.24% |
| CYP3A4 substrate | + | 0.6367 | 63.67% |
| CYP2C9 substrate | + | 0.5923 | 59.23% |
| CYP2D6 substrate | - | 0.8189 | 81.89% |
| CYP3A4 inhibition | - | 0.7219 | 72.19% |
| CYP2C9 inhibition | - | 0.6310 | 63.10% |
| CYP2C19 inhibition | - | 0.5998 | 59.98% |
| CYP2D6 inhibition | - | 0.8238 | 82.38% |
| CYP1A2 inhibition | - | 0.6609 | 66.09% |
| CYP2C8 inhibition | - | 0.6889 | 68.89% |
| CYP inhibitory promiscuity | - | 0.5108 | 51.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.5482 | 54.82% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9517 | 95.17% |
| Skin irritation | - | 0.7524 | 75.24% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6515 | 65.15% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6776 | 67.76% |
| skin sensitisation | - | 0.8178 | 81.78% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7956 | 79.56% |
| Acute Oral Toxicity (c) | III | 0.5997 | 59.97% |
| Estrogen receptor binding | + | 0.6697 | 66.97% |
| Androgen receptor binding | + | 0.6867 | 68.67% |
| Thyroid receptor binding | - | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | + | 0.8140 | 81.40% |
| Aromatase binding | + | 0.5446 | 54.46% |
| PPAR gamma | + | 0.6511 | 65.11% |
| Honey bee toxicity | - | 0.8433 | 84.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9227 | 92.27% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4804 | P30305 | Dual specificity phosphatase Cdc25B |
70 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.02% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 89.73% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.18% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.64% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.63% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.32% | 93.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.46% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.93% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.28% | 96.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.98% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.99% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.44% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.04% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.42% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.34% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10364986 |
| LOTUS | LTS0067608 |
| wikiData | Q104403766 |