(2,10,14-Triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl) 2-methylbutanoate
| Internal ID | b9201e9a-4acf-4c02-ae2f-c97d202de264 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2,10,14-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(C(=CC2C(C(C(=O)O2)C)(C(C3C1(C(CCC3=C)OC(=O)C)C)OC(=O)C)O)C)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC(C(=CC2C(C(C(=O)O2)C)(C(C3C1(C(CCC3=C)OC(=O)C)C)OC(=O)C)O)C)OC(=O)C |
| InChI | InChI=1S/C31H44O11/c1-10-15(2)28(35)41-24-14-22(38-19(6)32)17(4)13-25-31(37,18(5)29(36)42-25)27(40-21(8)34)26-16(3)11-12-23(30(24,26)9)39-20(7)33/h13,15,18,22-27,37H,3,10-12,14H2,1-2,4-9H3 |
| InChI Key | QPXTUMRLHBAYSX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O11 |
| Molecular Weight | 592.70 g/mol |
| Exact Mass | 592.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2,10,14-Triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a15085e0-86e9-11ee-b61a-8d559f8a0689.jpg "2D Structure of (2,10,14-Triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl) 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.7403 | 74.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5605 | 56.05% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8425 | 84.25% |
| OATP1B3 inhibitior | - | 0.2501 | 25.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9749 | 97.49% |
| P-glycoprotein inhibitior | + | 0.8493 | 84.93% |
| P-glycoprotein substrate | + | 0.5245 | 52.45% |
| CYP3A4 substrate | + | 0.6979 | 69.79% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | + | 0.5156 | 51.56% |
| CYP2C9 inhibition | - | 0.8422 | 84.22% |
| CYP2C19 inhibition | - | 0.7571 | 75.71% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.5556 | 55.56% |
| CYP2C8 inhibition | + | 0.5999 | 59.99% |
| CYP inhibitory promiscuity | - | 0.8732 | 87.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5812 | 58.12% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8765 | 87.65% |
| Skin irritation | + | 0.5935 | 59.35% |
| Skin corrosion | - | 0.8707 | 87.07% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5693 | 56.93% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6216 | 62.16% |
| skin sensitisation | - | 0.7608 | 76.08% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6941 | 69.41% |
| Acute Oral Toxicity (c) | III | 0.5319 | 53.19% |
| Estrogen receptor binding | + | 0.8278 | 82.78% |
| Androgen receptor binding | + | 0.6797 | 67.97% |
| Thyroid receptor binding | - | 0.4927 | 49.27% |
| Glucocorticoid receptor binding | + | 0.8164 | 81.64% |
| Aromatase binding | + | 0.6883 | 68.83% |
| PPAR gamma | + | 0.7624 | 76.24% |
| Honey bee toxicity | - | 0.7107 | 71.07% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.49% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.83% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.67% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.41% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.12% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.14% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.65% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.60% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.18% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.06% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.07% | 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 | 162902351 |
| LOTUS | LTS0064877 |
| wikiData | Q105225661 |