17-Methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid
| Internal ID | 4a7cd10e-94b8-412a-96ae-c07dd8310936 |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | 17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid |
| SMILES (Canonical) | CC1COC2C3=C(CC4C25CCC1C5CCC4C(=O)O)C(=O)C=CC3=O |
| SMILES (Isomeric) | CC1COC2C3=C(CC4C25CCC1C5CCC4C(=O)O)C(=O)C=CC3=O |
| InChI | InChI=1S/C21H24O5/c1-10-9-26-19-18-13(16(22)4-5-17(18)23)8-15-12(20(24)25)2-3-14-11(10)6-7-21(14,15)19/h4-5,10-12,14-15,19H,2-3,6-9H2,1H3,(H,24,25) |
| InChI Key | WIDYUZWPFIHVCW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-Methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/17-methyl-912-dioxo-15-oxapentacyclo126001602180813icosa-81310-diene-5-carboxylic-acid.jpg "2D Structure of 17-Methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.6117 | 61.17% |
| Blood Brain Barrier | - | 0.5214 | 52.14% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7887 | 78.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5454 | 54.54% |
| BSEP inhibitior | - | 0.8070 | 80.70% |
| P-glycoprotein inhibitior | - | 0.7443 | 74.43% |
| P-glycoprotein substrate | - | 0.6445 | 64.45% |
| CYP3A4 substrate | + | 0.6491 | 64.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9021 | 90.21% |
| CYP3A4 inhibition | - | 0.9169 | 91.69% |
| CYP2C9 inhibition | - | 0.7473 | 74.73% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.5300 | 53.00% |
| CYP2C8 inhibition | - | 0.6988 | 69.88% |
| CYP inhibitory promiscuity | - | 0.9326 | 93.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5799 | 57.99% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.5592 | 55.92% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6026 | 60.26% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8312 | 83.12% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7577 | 75.77% |
| Acute Oral Toxicity (c) | III | 0.4446 | 44.46% |
| Estrogen receptor binding | + | 0.8735 | 87.35% |
| Androgen receptor binding | + | 0.7490 | 74.90% |
| Thyroid receptor binding | - | 0.5355 | 53.55% |
| Glucocorticoid receptor binding | + | 0.7470 | 74.70% |
| Aromatase binding | - | 0.5855 | 58.55% |
| PPAR gamma | + | 0.6360 | 63.60% |
| Honey bee toxicity | - | 0.7846 | 78.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 92.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.77% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.53% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.44% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.26% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.72% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.26% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.06% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.27% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.16% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13994129 |
| LOTUS | LTS0010362 |
| wikiData | Q105306155 |