17-Hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20)-pentaene-5,8,12-trione
| Internal ID | c8558124-a2e8-46ba-89f7-bc5862b92402 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20)-pentaene-5,8,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O5/c1-20-5-4-16(23)12-8-25-19(17(12)20)18(24)11-6-9-10(7-13(11)20)15(22)3-2-14(9)21/h2-3,6-7,12,16,23H,4-5,8H2,1H3 |
| InChI Key | MYMGNUKZCJPHIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O5 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 17-Hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20)-pentaene-5,8,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/6b1ea190-8542-11ee-aa82-4d67b6ca42a0.jpg "2D Structure of 17-Hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20)-pentaene-5,8,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5589 | 55.89% |
| Blood Brain Barrier | + | 0.6428 | 64.28% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8625 | 86.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9679 | 96.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5146 | 51.46% |
| BSEP inhibitior | - | 0.6832 | 68.32% |
| P-glycoprotein inhibitior | - | 0.8031 | 80.31% |
| P-glycoprotein substrate | - | 0.6307 | 63.07% |
| CYP3A4 substrate | + | 0.6112 | 61.12% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.8222 | 82.22% |
| CYP2C9 inhibition | - | 0.6938 | 69.38% |
| CYP2C19 inhibition | - | 0.7909 | 79.09% |
| CYP2D6 inhibition | - | 0.8788 | 87.88% |
| CYP1A2 inhibition | - | 0.5537 | 55.37% |
| CYP2C8 inhibition | - | 0.8644 | 86.44% |
| CYP inhibitory promiscuity | - | 0.9002 | 90.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5187 | 51.87% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9561 | 95.61% |
| Skin irritation | - | 0.6208 | 62.08% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5975 | 59.75% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8201 | 82.01% |
| Acute Oral Toxicity (c) | III | 0.4542 | 45.42% |
| Estrogen receptor binding | + | 0.7323 | 73.23% |
| Androgen receptor binding | + | 0.7308 | 73.08% |
| Thyroid receptor binding | - | 0.6813 | 68.13% |
| Glucocorticoid receptor binding | + | 0.7562 | 75.62% |
| Aromatase binding | + | 0.5451 | 54.51% |
| PPAR gamma | + | 0.6293 | 62.93% |
| Honey bee toxicity | - | 0.8963 | 89.63% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.08% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.26% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.28% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.07% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.36% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.61% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.33% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.65% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.63% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.40% | 94.75% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.98% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.53% | 96.67% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.49% | 97.28% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.18% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.64% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.42% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163092415 |
| LOTUS | LTS0040281 |
| wikiData | Q105175029 |