(12,13-Dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl) acetate
| Internal ID | 0519964e-b201-467d-983e-c6846d31aaa3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (12,13-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O7/c1-10(23)28-14-5-7-20(2,3)22(26)18(24)17-16-12(21(14,22)4)9-13-11(6-8-27-13)15(16)19(25)29-17/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3 |
| InChI Key | XGRZBPMXGMKFOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (12,13-Dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/20856740-8548-11ee-a38e-1300ddc7e6ea.jpg "2D Structure of (12,13-Dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9410 | 94.10% |
| Caco-2 | - | 0.5970 | 59.70% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8267 | 82.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | - | 0.3016 | 30.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | - | 0.7838 | 78.38% |
| P-glycoprotein inhibitior | - | 0.5630 | 56.30% |
| P-glycoprotein substrate | - | 0.5806 | 58.06% |
| CYP3A4 substrate | + | 0.7163 | 71.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.8009 | 80.09% |
| CYP2C9 inhibition | - | 0.7847 | 78.47% |
| CYP2C19 inhibition | - | 0.7947 | 79.47% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.5683 | 56.83% |
| CYP2C8 inhibition | + | 0.5103 | 51.03% |
| CYP inhibitory promiscuity | - | 0.9406 | 94.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5227 | 52.27% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9569 | 95.69% |
| Skin irritation | - | 0.6612 | 66.12% |
| Skin corrosion | - | 0.8694 | 86.94% |
| Ames mutagenesis | - | 0.6140 | 61.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6888 | 68.88% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6777 | 67.77% |
| Acute Oral Toxicity (c) | III | 0.4136 | 41.36% |
| Estrogen receptor binding | + | 0.8356 | 83.56% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | + | 0.5339 | 53.39% |
| Glucocorticoid receptor binding | + | 0.7596 | 75.96% |
| Aromatase binding | + | 0.6451 | 64.51% |
| PPAR gamma | + | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.7849 | 78.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.16% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.19% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.89% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.43% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.16% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.63% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.37% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.15% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.10% | 97.05% |
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 | 73036192 |
| LOTUS | LTS0038402 |
| wikiData | Q105327781 |