Alokicenone G
| Internal ID | 6e442a22-d07d-4128-8047-3db4bf020900 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 1-O-ethyl 3-O-methyl (2R)-2-[[(8S)-2,8,10-trihydroxy-4-methyl-5-oxo-7,8-dihydro-6H-anthracen-1-yl]methyl]propanedioate |
| SMILES (Canonical) | CCOC(=O)C(CC1=C(C=C(C2=C(C3=C(C=C12)C(CCC3=O)O)O)C)O)C(=O)OC |
| SMILES (Isomeric) | CCOC(=O)[C@H](CC1=C(C=C(C2=C(C3=C(C=C12)[C@H](CCC3=O)O)O)C)O)C(=O)OC |
| InChI | InChI=1S/C22H24O8/c1-4-30-22(28)14(21(27)29-3)8-11-12-9-13-15(23)5-6-16(24)19(13)20(26)18(12)10(2)7-17(11)25/h7,9,14-15,23,25-26H,4-6,8H2,1-3H3/t14-,15+/m1/s1 |
| InChI Key | JWHVHOHFMSBJIG-CABCVRRESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O8 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Alokicenone G |
| BDBM50590312 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.5139 | 51.39% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9102 | 91.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8274 | 82.74% |
| OATP1B3 inhibitior | + | 0.8845 | 88.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6903 | 69.03% |
| P-glycoprotein inhibitior | - | 0.5789 | 57.89% |
| P-glycoprotein substrate | - | 0.5837 | 58.37% |
| CYP3A4 substrate | + | 0.6629 | 66.29% |
| CYP2C9 substrate | + | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8520 | 85.20% |
| CYP3A4 inhibition | - | 0.8663 | 86.63% |
| CYP2C9 inhibition | - | 0.7718 | 77.18% |
| CYP2C19 inhibition | - | 0.7816 | 78.16% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | + | 0.8042 | 80.42% |
| CYP2C8 inhibition | + | 0.5878 | 58.78% |
| CYP inhibitory promiscuity | - | 0.8437 | 84.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6978 | 69.78% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.8295 | 82.95% |
| Skin irritation | - | 0.8576 | 85.76% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6467 | 64.67% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5913 | 59.13% |
| skin sensitisation | - | 0.9240 | 92.40% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7825 | 78.25% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8848 | 88.48% |
| Acute Oral Toxicity (c) | III | 0.5104 | 51.04% |
| Estrogen receptor binding | + | 0.8222 | 82.22% |
| Androgen receptor binding | + | 0.5731 | 57.31% |
| Thyroid receptor binding | - | 0.6084 | 60.84% |
| Glucocorticoid receptor binding | + | 0.8401 | 84.01% |
| Aromatase binding | - | 0.5139 | 51.39% |
| PPAR gamma | + | 0.5541 | 55.41% |
| Honey bee toxicity | - | 0.8291 | 82.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 | 99.40% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.92% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.26% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.18% | 92.68% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.12% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.41% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.69% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.12% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.01% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.06% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.46% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.45% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.36% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.05% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.43% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.63% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.81% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.74% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.69% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.40% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590312 |
| LOTUS | LTS0183591 |
| wikiData | Q105136165 |