[(1S,2R,3R,5R,7S,8R,9R,12Z,14R,17S)-7-acetyloxy-2,5-dihydroxy-8,12,17-trimethyl-4-methylidene-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
| Internal ID | 6051efaa-3875-4ff2-9ccd-a8ebc57975f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3R,5R,7S,8R,9R,12Z,14R,17S)-7-acetyloxy-2,5-dihydroxy-8,12,17-trimethyl-4-methylidene-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O9/c1-11-7-8-16(30-13(3)25)22(5)17(31-14(4)26)10-15(27)12(2)19(22)20(28)24-18(9-11)32-21(29)23(24,6)33-24/h9,15-20,27-28H,2,7-8,10H2,1,3-6H3/b11-9-/t15-,16-,17+,18-,19+,20-,22-,23-,24-/m1/s1 |
| InChI Key | AGAVNLOKEGABRG-ODOHWVBASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O9 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5R,7S,8R,9R,12Z,14R,17S)-7-acetyloxy-2,5-dihydroxy-8,12,17-trimethyl-4-methylidene-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/32222240-85ce-11ee-b61a-ff006f43378c.jpg "2D Structure of [(1S,2R,3R,5R,7S,8R,9R,12Z,14R,17S)-7-acetyloxy-2,5-dihydroxy-8,12,17-trimethyl-4-methylidene-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | - | 0.6432 | 64.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6785 | 67.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.6000 | 60.00% |
| P-glycoprotein inhibitior | - | 0.4429 | 44.29% |
| P-glycoprotein substrate | - | 0.7068 | 70.68% |
| CYP3A4 substrate | + | 0.6871 | 68.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | + | 0.5504 | 55.04% |
| CYP2C9 inhibition | - | 0.9048 | 90.48% |
| CYP2C19 inhibition | - | 0.9196 | 91.96% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.7563 | 75.63% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9439 | 94.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4688 | 46.88% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | + | 0.5240 | 52.40% |
| Skin corrosion | - | 0.8694 | 86.94% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5930 | 59.30% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.7855 | 78.55% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7399 | 73.99% |
| Acute Oral Toxicity (c) | I | 0.4573 | 45.73% |
| Estrogen receptor binding | + | 0.7600 | 76.00% |
| Androgen receptor binding | + | 0.6869 | 68.69% |
| Thyroid receptor binding | + | 0.5370 | 53.70% |
| Glucocorticoid receptor binding | + | 0.8115 | 81.15% |
| Aromatase binding | + | 0.7407 | 74.07% |
| PPAR gamma | + | 0.6228 | 62.28% |
| Honey bee toxicity | - | 0.8082 | 80.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 93.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.37% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.12% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.10% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.56% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.52% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.33% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.14% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.70% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.29% | 93.03% |
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 | 163080337 |
| LOTUS | LTS0266047 |
| wikiData | Q104911669 |