[1,2,13,17-Tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] propanoate
| Internal ID | 8210745b-012e-40cd-a438-4d13265d83b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [1,2,13,17-tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O6/c1-8-24(34)38-27-26-18(4)21(33)14-15-30(26,5)23-13-12-20-25-19(11-9-10-17(2)3)29(36)37-22(25)16-31(20,6)32(23,7)28(27)35/h10,14-15,18,20,22-23,26-27H,8-9,11-13,16H2,1-7H3 |
| InChI Key | ZNJSAZSREDLBFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O6 |
| Molecular Weight | 522.70 g/mol |
| Exact Mass | 522.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [1,2,13,17-Tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/76df2f70-8642-11ee-9ffb-db4603dd4e60.jpg "2D Structure of [1,2,13,17-Tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | - | 0.6791 | 67.91% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7452 | 74.52% |
| OATP2B1 inhibitior | - | 0.7220 | 72.20% |
| OATP1B1 inhibitior | + | 0.7665 | 76.65% |
| OATP1B3 inhibitior | + | 0.8902 | 89.02% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9846 | 98.46% |
| P-glycoprotein inhibitior | + | 0.8971 | 89.71% |
| P-glycoprotein substrate | + | 0.6139 | 61.39% |
| CYP3A4 substrate | + | 0.7054 | 70.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9138 | 91.38% |
| CYP3A4 inhibition | + | 0.6115 | 61.15% |
| CYP2C9 inhibition | - | 0.7413 | 74.13% |
| CYP2C19 inhibition | - | 0.6159 | 61.59% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.8161 | 81.61% |
| CYP2C8 inhibition | + | 0.6363 | 63.63% |
| CYP inhibitory promiscuity | - | 0.5801 | 58.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5780 | 57.80% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | + | 0.4949 | 49.49% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8211 | 82.11% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.7776 | 77.76% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8390 | 83.90% |
| Acute Oral Toxicity (c) | III | 0.5590 | 55.90% |
| Estrogen receptor binding | + | 0.8402 | 84.02% |
| Androgen receptor binding | + | 0.7264 | 72.64% |
| Thyroid receptor binding | + | 0.6146 | 61.46% |
| Glucocorticoid receptor binding | + | 0.8794 | 87.94% |
| Aromatase binding | + | 0.6956 | 69.56% |
| PPAR gamma | + | 0.7336 | 73.36% |
| Honey bee toxicity | - | 0.7127 | 71.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.58% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.39% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.65% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.43% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.37% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.13% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.90% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.38% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.37% | 90.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.37% | 96.37% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.79% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.56% | 94.00% |
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 | 163067584 |
| LOTUS | LTS0207132 |
| wikiData | Q104202603 |