[(1S,8S,11R,12S,13R,18R,19R)-13-hydroxy-14,14,18-trimethyl-9,17-dioxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
| Internal ID | 439c1a19-95fc-4ebd-9f53-404946121236 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(1S,8S,11R,12S,13R,18R,19R)-13-hydroxy-14,14,18-trimethyl-9,17-dioxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C3C(CC4=C(C3C(=O)O2)C=CO4)C5(C1(C(CCC5=O)(C)C)O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2[C@@H]3[C@H](CC4=C([C@H]3C(=O)O2)C=CO4)[C@@]5([C@@]1(C(CCC5=O)(C)C)O)C |
| InChI | InChI=1S/C22H26O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,15-18,26H,5,7,9H2,1-4H3/t12-,15+,16+,17+,18-,21-,22+/m0/s1 |
| InChI Key | JOUUKNPYEIJGRR-GBGAUSBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,8S,11R,12S,13R,18R,19R)-13-hydroxy-14,14,18-trimethyl-9,17-dioxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/720b4160-82d7-11ee-9907-cf34ee605180.jpg "2D Structure of [(1S,8S,11R,12S,13R,18R,19R)-13-hydroxy-14,14,18-trimethyl-9,17-dioxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | - | 0.5548 | 55.48% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8297 | 82.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9025 | 90.25% |
| OATP1B3 inhibitior | - | 0.4636 | 46.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5321 | 53.21% |
| BSEP inhibitior | - | 0.5358 | 53.58% |
| P-glycoprotein inhibitior | - | 0.4929 | 49.29% |
| P-glycoprotein substrate | - | 0.6401 | 64.01% |
| CYP3A4 substrate | + | 0.6993 | 69.93% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.7761 | 77.61% |
| CYP2C9 inhibition | - | 0.6890 | 68.90% |
| CYP2C19 inhibition | - | 0.7401 | 74.01% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.5482 | 54.82% |
| CYP2C8 inhibition | + | 0.5398 | 53.98% |
| CYP inhibitory promiscuity | - | 0.9191 | 91.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5097 | 50.97% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9372 | 93.72% |
| Skin irritation | - | 0.6573 | 65.73% |
| Skin corrosion | - | 0.8553 | 85.53% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4474 | 44.74% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5621 | 56.21% |
| Acute Oral Toxicity (c) | III | 0.4243 | 42.43% |
| Estrogen receptor binding | + | 0.7099 | 70.99% |
| Androgen receptor binding | + | 0.7348 | 73.48% |
| Thyroid receptor binding | + | 0.6341 | 63.41% |
| Glucocorticoid receptor binding | + | 0.7270 | 72.70% |
| Aromatase binding | + | 0.6008 | 60.08% |
| PPAR gamma | + | 0.5744 | 57.44% |
| Honey bee toxicity | - | 0.7808 | 78.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 97.46% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.46% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.01% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.43% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.91% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.76% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.18% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.28% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.53% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.11% | 98.95% |
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 | 11639977 |
| LOTUS | LTS0134719 |
| wikiData | Q104399294 |