[(1S,2R,4R,6E,8S,11R,12S,13R,14S,15S)-15-acetyloxy-12-hydroxy-6-(hydroxymethyl)-1,11,15-trimethyl-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadeca-6,17-dien-13-yl] acetate
| Internal ID | 59bba649-6333-4f3d-b226-10dad4dc6ce3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,4R,6E,8S,11R,12S,13R,14S,15S)-15-acetyloxy-12-hydroxy-6-(hydroxymethyl)-1,11,15-trimethyl-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadeca-6,17-dien-13-yl] acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C=CC(=O)C3(C)OC(=O)C)(C4C(O4)CC(=C2)CO)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]/2[C@@]1([C@@H]([C@@H]3[C@](C=CC(=O)[C@@]3(C)OC(=O)C)([C@@H]4[C@H](O4)C/C(=C2)/CO)C)OC(=O)C)O |
| InChI | InChI=1S/C24H30O10/c1-11-21(29)33-17-9-14(10-25)8-15-19(32-15)22(4)7-6-16(28)23(5,34-13(3)27)18(22)20(24(11,17)30)31-12(2)26/h6-7,9,11,15,17-20,25,30H,8,10H2,1-5H3/b14-9+/t11-,15+,17-,18+,19-,20+,22-,23+,24-/m0/s1 |
| InChI Key | MLYRSZPXASHCEJ-SRFJLQPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O10 |
| Molecular Weight | 478.50 g/mol |
| Exact Mass | 478.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,6E,8S,11R,12S,13R,14S,15S)-15-acetyloxy-12-hydroxy-6-(hydroxymethyl)-1,11,15-trimethyl-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadeca-6,17-dien-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ec0bdc10-85a1-11ee-a292-5554b32c3cca.jpg "2D Structure of [(1S,2R,4R,6E,8S,11R,12S,13R,14S,15S)-15-acetyloxy-12-hydroxy-6-(hydroxymethyl)-1,11,15-trimethyl-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadeca-6,17-dien-13-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9620 | 96.20% |
| Caco-2 | - | 0.6979 | 69.79% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7659 | 76.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.9039 | 90.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6933 | 69.33% |
| P-glycoprotein inhibitior | + | 0.6864 | 68.64% |
| P-glycoprotein substrate | + | 0.5531 | 55.31% |
| CYP3A4 substrate | + | 0.6885 | 68.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.7629 | 76.29% |
| CYP2C9 inhibition | - | 0.8312 | 83.12% |
| CYP2C19 inhibition | - | 0.8942 | 89.42% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.8485 | 84.85% |
| CYP2C8 inhibition | - | 0.5886 | 58.86% |
| CYP inhibitory promiscuity | - | 0.7825 | 78.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4803 | 48.03% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9111 | 91.11% |
| Skin irritation | - | 0.7002 | 70.02% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5645 | 56.45% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5382 | 53.82% |
| skin sensitisation | - | 0.7568 | 75.68% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5817 | 58.17% |
| Acute Oral Toxicity (c) | III | 0.4969 | 49.69% |
| Estrogen receptor binding | + | 0.6813 | 68.13% |
| Androgen receptor binding | + | 0.6893 | 68.93% |
| Thyroid receptor binding | - | 0.5100 | 51.00% |
| Glucocorticoid receptor binding | + | 0.7780 | 77.80% |
| Aromatase binding | + | 0.6219 | 62.19% |
| PPAR gamma | + | 0.6578 | 65.78% |
| Honey bee toxicity | - | 0.7922 | 79.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.7623 | 76.23% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.77% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.12% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.81% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.07% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.88% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.84% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.32% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.24% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.49% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.37% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.22% | 93.04% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.94% | 91.24% |
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 | 23427835 |
| LOTUS | LTS0162219 |
| wikiData | Q105167344 |