Actinoplanone E
| Internal ID | eaddd70e-24c6-49c2-90f0-9442c7fd2a5a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (13S,21R,22S,24S)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-(propan-2-ylideneamino)-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H29ClN2O10/c1-10(2)33-34-11(3)23(32)13-6-12-7-16-19-21(17(12)24(36)18(13)31(34)39)26(38)22-25(37)20-15(40-4)8-14(35)27(41-5)29(20)44-30(22)28(19)43-9-42-16/h6,14-16,27,35-36,38H,7-9H2,1-5H3/t14-,15-,16-,27+/m0/s1 |
| InChI Key | RXQNODYVXOZZIK-OSLIRNSNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H29ClN2O10 |
| Molecular Weight | 625.00 g/mol |
| Exact Mass | 624.1510728 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8047 | 80.47% |
| Caco-2 | - | 0.8197 | 81.97% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4043 | 40.43% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8216 | 82.16% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9302 | 93.02% |
| P-glycoprotein inhibitior | + | 0.7071 | 70.71% |
| P-glycoprotein substrate | + | 0.6952 | 69.52% |
| CYP3A4 substrate | + | 0.7298 | 72.98% |
| CYP2C9 substrate | + | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.5202 | 52.02% |
| CYP2C9 inhibition | - | 0.6588 | 65.88% |
| CYP2C19 inhibition | - | 0.6280 | 62.80% |
| CYP2D6 inhibition | - | 0.8669 | 86.69% |
| CYP1A2 inhibition | - | 0.6576 | 65.76% |
| CYP2C8 inhibition | + | 0.7276 | 72.76% |
| CYP inhibitory promiscuity | - | 0.6803 | 68.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6538 | 65.38% |
| Carcinogenicity (trinary) | Non-required | 0.5282 | 52.82% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | - | 0.7886 | 78.86% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5424 | 54.24% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6593 | 65.93% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.7602 | 76.02% |
| Androgen receptor binding | + | 0.7828 | 78.28% |
| Thyroid receptor binding | + | 0.6236 | 62.36% |
| Glucocorticoid receptor binding | + | 0.7514 | 75.14% |
| Aromatase binding | + | 0.7422 | 74.22% |
| PPAR gamma | + | 0.7115 | 71.15% |
| Honey bee toxicity | - | 0.6031 | 60.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 99.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.54% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.78% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.37% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.00% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 92.14% | 95.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.03% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.55% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.50% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.11% | 85.94% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.26% | 94.42% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 85.95% | 97.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.74% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.65% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.47% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.05% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.69% | 96.77% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.40% | 91.00% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 83.96% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.58% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139588974 |
| LOTUS | LTS0063301 |
| wikiData | Q105247234 |