[(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12-diacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate
| Internal ID | bc4f3ec5-8e13-4a11-a1c6-3f6d0bb3cc69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12-diacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate |
| SMILES (Canonical) | CC1=CC2C(C(C3C(C=CC(C3(C)O)O)(C(C(C1)OC(=O)C)OC(=O)C)C)OC(=O)C)(C(C(=O)O2)(C)O)O |
| SMILES (Isomeric) | C/C/1=C/[C@H]2[C@]([C@@H]([C@@H]3[C@](C=C[C@H]([C@@]3(C)O)O)([C@H]([C@@H](C1)OC(=O)C)OC(=O)C)C)OC(=O)C)([C@](C(=O)O2)(C)O)O |
| InChI | InChI=1S/C26H36O12/c1-12-10-16(35-13(2)27)20(36-14(3)28)23(5)9-8-17(30)24(6,32)19(23)21(37-15(4)29)26(34)18(11-12)38-22(31)25(26,7)33/h8-9,11,16-21,30,32-34H,10H2,1-7H3/b12-11-/t16-,17-,18+,19-,20+,21-,23+,24-,25-,26+/m1/s1 |
| InChI Key | QPNZJNODJNVMPM-LBOUFTSASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O12 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12-diacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c89cdc50-8631-11ee-8e38-933a9fe7fc06.jpg "2D Structure of [(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12-diacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.7449 | 74.49% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6431 | 64.31% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | + | 0.6826 | 68.26% |
| P-glycoprotein substrate | - | 0.6079 | 60.79% |
| CYP3A4 substrate | + | 0.6571 | 65.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.7634 | 76.34% |
| CYP2C9 inhibition | - | 0.9039 | 90.39% |
| CYP2C19 inhibition | - | 0.8977 | 89.77% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.7756 | 77.56% |
| CYP2C8 inhibition | - | 0.6917 | 69.17% |
| CYP inhibitory promiscuity | - | 0.8957 | 89.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.3824 | 38.24% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.8901 | 89.01% |
| Skin irritation | - | 0.5999 | 59.99% |
| Skin corrosion | - | 0.9013 | 90.13% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6132 | 61.32% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7080 | 70.80% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7391 | 73.91% |
| Acute Oral Toxicity (c) | III | 0.4116 | 41.16% |
| Estrogen receptor binding | + | 0.7303 | 73.03% |
| Androgen receptor binding | + | 0.6771 | 67.71% |
| Thyroid receptor binding | + | 0.5600 | 56.00% |
| Glucocorticoid receptor binding | + | 0.6854 | 68.54% |
| Aromatase binding | + | 0.6780 | 67.80% |
| PPAR gamma | + | 0.6506 | 65.06% |
| Honey bee toxicity | - | 0.7511 | 75.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9413 | 94.13% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.39% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.07% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.71% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.83% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.20% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 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 | 10816284 |
| LOTUS | LTS0255434 |
| wikiData | Q105225515 |