[(1R,2R,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-18-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-20-yl] (E)-2-methylbut-2-enoate
| Internal ID | ed2b6e54-1d4a-4c0d-8d1b-b0f6da55269f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-18-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-20-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42O10/c1-8-16(2)27(36)41-21-13-20(40-17(3)34)29(4)15-39-22-23(29)31(21,6)19-9-11-30(5)25(18-10-12-38-14-18)42-28(37)26-33(30,43-26)32(19,7)24(22)35/h8,10,12,14,19-26,35H,9,11,13,15H2,1-7H3/b16-8+/t19-,20-,21+,22-,23+,24-,25+,26-,29-,30+,31+,32+,33-/m1/s1 |
| InChI Key | AKMYXCRNLALNAA-XGIZYDPXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H42O10 |
| Molecular Weight | 598.70 g/mol |
| Exact Mass | 598.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-18-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-20-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a30d6940-863f-11ee-b081-9fc9a6dd8266.jpg "2D Structure of [(1R,2R,5S,6S,9S,11R,12S,13S,14R,17R,18R,20S,21R)-18-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,12,17-tetramethyl-8-oxo-7,10,15-trioxahexacyclo[12.6.1.02,12.05,11.09,11.017,21]henicosan-20-yl] (E)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | - | 0.7874 | 78.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8323 | 83.23% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | - | 0.4550 | 45.50% |
| OATP1B3 inhibitior | + | 0.8763 | 87.63% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9768 | 97.68% |
| P-glycoprotein inhibitior | + | 0.7926 | 79.26% |
| P-glycoprotein substrate | + | 0.5996 | 59.96% |
| CYP3A4 substrate | + | 0.7240 | 72.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.5931 | 59.31% |
| CYP2C9 inhibition | - | 0.8029 | 80.29% |
| CYP2C19 inhibition | - | 0.8616 | 86.16% |
| CYP2D6 inhibition | - | 0.9293 | 92.93% |
| CYP1A2 inhibition | - | 0.7077 | 70.77% |
| CYP2C8 inhibition | + | 0.7481 | 74.81% |
| CYP inhibitory promiscuity | - | 0.8294 | 82.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5456 | 54.56% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8859 | 88.59% |
| Skin irritation | - | 0.6221 | 62.21% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.5919 | 59.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7954 | 79.54% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | I | 0.6882 | 68.82% |
| Estrogen receptor binding | + | 0.8301 | 83.01% |
| Androgen receptor binding | + | 0.7543 | 75.43% |
| Thyroid receptor binding | + | 0.5915 | 59.15% |
| Glucocorticoid receptor binding | + | 0.7692 | 76.92% |
| Aromatase binding | + | 0.7685 | 76.85% |
| PPAR gamma | + | 0.7467 | 74.67% |
| Honey bee toxicity | - | 0.7138 | 71.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 97.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.15% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.53% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.92% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.76% | 82.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.09% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.03% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.18% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.61% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.00% | 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 | 102146278 |
| LOTUS | LTS0146198 |
| wikiData | Q104913729 |