(10,13-Dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1,8,10,12(17),13,15-hexaen-3-yl) 2-methylbutanoate
| Internal ID | 12ce9e24-d407-4d1e-9728-18c2107bf4a3 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | (10,13-dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1,8,10,12(17),13,15-hexaen-3-yl) 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20O7/c1-4-9(2)22(28)29-19-15-11(20(27)23(3)21(19)30-23)8-13(25)16-14-10(18(26)17(15)16)6-5-7-12(14)24/h5-9,19,21,24-25H,4H2,1-3H3 |
| InChI Key | ILZBYZQNJIYYNP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O7 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (10,13-Dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1,8,10,12(17),13,15-hexaen-3-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ad045f0-853a-11ee-b645-4b93e4f47d82.jpg "2D Structure of (10,13-Dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1,8,10,12(17),13,15-hexaen-3-yl) 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | - | 0.5388 | 53.88% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6036 | 60.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8431 | 84.31% |
| OATP1B3 inhibitior | + | 0.8080 | 80.80% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7684 | 76.84% |
| P-glycoprotein inhibitior | + | 0.6068 | 60.68% |
| P-glycoprotein substrate | + | 0.5191 | 51.91% |
| CYP3A4 substrate | + | 0.6334 | 63.34% |
| CYP2C9 substrate | + | 0.5851 | 58.51% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.8541 | 85.41% |
| CYP2C9 inhibition | - | 0.7095 | 70.95% |
| CYP2C19 inhibition | - | 0.7279 | 72.79% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.7545 | 75.45% |
| CYP2C8 inhibition | + | 0.4872 | 48.72% |
| CYP inhibitory promiscuity | - | 0.7126 | 71.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5367 | 53.67% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8065 | 80.65% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5169 | 51.69% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5413 | 54.13% |
| skin sensitisation | - | 0.8213 | 82.13% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5525 | 55.25% |
| Acute Oral Toxicity (c) | III | 0.4403 | 44.03% |
| Estrogen receptor binding | + | 0.7225 | 72.25% |
| Androgen receptor binding | + | 0.7093 | 70.93% |
| Thyroid receptor binding | - | 0.5257 | 52.57% |
| Glucocorticoid receptor binding | + | 0.7160 | 71.60% |
| Aromatase binding | - | 0.7207 | 72.07% |
| PPAR gamma | + | 0.6578 | 65.78% |
| Honey bee toxicity | - | 0.7844 | 78.44% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 98.01% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.21% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.58% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.30% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.84% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.27% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.84% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.77% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.01% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.97% | 93.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.47% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.17% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.73% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.72% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.45% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.31% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 95.89% |
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 | 78073124 |
| LOTUS | LTS0137586 |
| wikiData | Q104168916 |