[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate
| Internal ID | 4af47d70-4908-4763-bb99-a03cef20b11b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(=CCC(C3(C(CC(C(=C2)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]/2[C@@]1([C@@H]([C@H]3C(=CC[C@@H]([C@@]3([C@@H](C[C@H](/C(=C2)/C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C28H38O11/c1-13-9-10-21(36-17(5)30)27(8)22(37-18(6)31)12-20(35-16(4)29)14(2)11-23-28(34,15(3)26(33)39-23)25(24(13)27)38-19(7)32/h9,11,15,20-25,34H,10,12H2,1-8H3/b14-11-/t15-,20+,21-,22+,23-,24+,25+,27+,28-/m0/s1 |
| InChI Key | HTWLWEWBMJYXQL-NKVWIPEVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O11 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e4de7b50-859f-11ee-86fe-2d8634cf0429.jpg "2D Structure of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.6220 | 62.20% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6967 | 69.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | + | 0.8639 | 86.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9372 | 93.72% |
| P-glycoprotein inhibitior | + | 0.8623 | 86.23% |
| P-glycoprotein substrate | - | 0.6262 | 62.62% |
| CYP3A4 substrate | + | 0.6740 | 67.40% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.8653 | 86.53% |
| CYP2C9 inhibition | - | 0.9505 | 95.05% |
| CYP2C19 inhibition | - | 0.9173 | 91.73% |
| CYP2D6 inhibition | - | 0.9689 | 96.89% |
| CYP1A2 inhibition | - | 0.7223 | 72.23% |
| CYP2C8 inhibition | - | 0.5947 | 59.47% |
| CYP inhibitory promiscuity | - | 0.9264 | 92.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4956 | 49.56% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.8352 | 83.52% |
| Skin irritation | + | 0.4933 | 49.33% |
| Skin corrosion | - | 0.8938 | 89.38% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5661 | 56.61% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6410 | 64.10% |
| skin sensitisation | - | 0.6997 | 69.97% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5209 | 52.09% |
| Acute Oral Toxicity (c) | III | 0.4337 | 43.37% |
| Estrogen receptor binding | + | 0.8115 | 81.15% |
| Androgen receptor binding | + | 0.6474 | 64.74% |
| Thyroid receptor binding | + | 0.5183 | 51.83% |
| Glucocorticoid receptor binding | + | 0.8472 | 84.72% |
| Aromatase binding | + | 0.5884 | 58.84% |
| PPAR gamma | + | 0.7736 | 77.36% |
| Honey bee toxicity | - | 0.6712 | 67.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 | 95.11% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.94% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.60% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.28% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.71% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.55% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.09% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.02% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.70% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.12% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.72% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.36% | 81.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.12% | 93.04% |
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 | 10984466 |
| LOTUS | LTS0033377 |
| wikiData | Q105033659 |