21-Hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione
| Internal ID | e47de93f-3504-400c-a6a7-4dee0c229ae1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | 21-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O7/c1-12-14-11-30-22(28)18(14)20(29-6)13-9-16-24(4)8-7-17(27)31-23(2,3)21(24)15(26)10-25(16,5)32-19(12)13/h15-16,21,26H,7-11H2,1-6H3 |
| InChI Key | GBKCPBPYMRGRKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| AKOS040738303 |
![2D Structure of 21-Hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4d73fa50-82c5-11ee-b115-93b8c768d084.jpg "2D Structure of 21-Hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9757 | 97.57% |
| Caco-2 | + | 0.5067 | 50.67% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7921 | 79.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.8989 | 89.89% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9492 | 94.92% |
| P-glycoprotein inhibitior | + | 0.6146 | 61.46% |
| P-glycoprotein substrate | - | 0.6336 | 63.36% |
| CYP3A4 substrate | + | 0.6903 | 69.03% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.7945 | 79.45% |
| CYP2C9 inhibition | - | 0.6530 | 65.30% |
| CYP2C19 inhibition | - | 0.7227 | 72.27% |
| CYP2D6 inhibition | - | 0.8789 | 87.89% |
| CYP1A2 inhibition | - | 0.7111 | 71.11% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6156 | 61.56% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.7811 | 78.11% |
| Skin irritation | - | 0.8010 | 80.10% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6422 | 64.22% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8833 | 88.33% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5638 | 56.38% |
| Acute Oral Toxicity (c) | II | 0.3534 | 35.34% |
| Estrogen receptor binding | + | 0.8213 | 82.13% |
| Androgen receptor binding | + | 0.6827 | 68.27% |
| Thyroid receptor binding | + | 0.5846 | 58.46% |
| Glucocorticoid receptor binding | + | 0.8719 | 87.19% |
| Aromatase binding | + | 0.8201 | 82.01% |
| PPAR gamma | + | 0.7251 | 72.51% |
| Honey bee toxicity | - | 0.7580 | 75.80% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9740 | 97.40% |
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 | 97.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.76% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.95% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 90.94% | 98.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.35% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.95% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.59% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.24% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.00% | 94.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.50% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.12% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.09% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.43% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.71% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57509536 |
| LOTUS | LTS0262369 |
| wikiData | Q104167019 |