Amazoquinone
| Internal ID | cb78ff50-d0f2-460b-8914-868d63f29d46 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aS,6aS,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydro-6aH-picene-2,6,10-trione |
| SMILES (Canonical) | CC1CC2C(CCC3(C2(CCC4(C3C(=O)C=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@H]3C(=O)C=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C |
| InChI | InChI=1S/C28H36O4/c1-15-11-22-25(3,14-21(15)31)7-9-28(6)24-20(30)12-17-16(2)23(32)19(29)13-18(17)26(24,4)8-10-27(22,28)5/h12-13,15,22,24,32H,7-11,14H2,1-6H3/t15-,22-,24-,25+,26+,27+,28-/m1/s1 |
| InChI Key | VLFARXJZJZUOGT-OPNCVHMMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H36O4 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL517612 |
| BDBM50478876 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.5934 | 59.34% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8129 | 81.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8566 | 85.66% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | + | 0.9161 | 91.61% |
| P-glycoprotein inhibitior | + | 0.6613 | 66.13% |
| P-glycoprotein substrate | - | 0.5198 | 51.98% |
| CYP3A4 substrate | + | 0.6667 | 66.67% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.7179 | 71.79% |
| CYP2C9 inhibition | - | 0.9338 | 93.38% |
| CYP2C19 inhibition | - | 0.9643 | 96.43% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.8625 | 86.25% |
| CYP2C8 inhibition | - | 0.5750 | 57.50% |
| CYP inhibitory promiscuity | - | 0.9594 | 95.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | + | 0.6520 | 65.20% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8647 | 86.47% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6390 | 63.90% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6149 | 61.49% |
| Acute Oral Toxicity (c) | III | 0.5695 | 56.95% |
| Estrogen receptor binding | + | 0.8309 | 83.09% |
| Androgen receptor binding | + | 0.7711 | 77.11% |
| Thyroid receptor binding | + | 0.7345 | 73.45% |
| Glucocorticoid receptor binding | + | 0.8500 | 85.00% |
| Aromatase binding | + | 0.8525 | 85.25% |
| PPAR gamma | + | 0.6080 | 60.80% |
| Honey bee toxicity | - | 0.8442 | 84.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 94.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.14% | 92.94% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.74% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.09% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.52% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.00% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.85% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.57% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44559090 |
| LOTUS | LTS0072683 |
| wikiData | Q105288340 |