(2,12,14-Triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-16-yl) propanoate
| Internal ID | 504c22b8-9586-4e5f-a22f-06d3e1d40cda |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2,12,14-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-16-yl) propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O11/c1-9-24(33)39-20-13-22(37-18(6)31)28(8)21(36-17(5)30)11-10-14(2)12-23-29(35,16(4)27(34)40-23)26(38-19(7)32)25(28)15(20)3/h12,16,20-23,25-26,35H,3,9-11,13H2,1-2,4-8H3 |
| InChI Key | WCWDRUMWAKDDMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O11 |
| Molecular Weight | 564.60 g/mol |
| Exact Mass | 564.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2,12,14-Triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-16-yl) propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c25007e0-8745-11ee-9d9c-432e9eaf952f.jpg "2D Structure of (2,12,14-Triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-16-yl) propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.7076 | 70.76% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5605 | 56.05% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | - | 0.2501 | 25.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9634 | 96.34% |
| P-glycoprotein inhibitior | + | 0.8518 | 85.18% |
| P-glycoprotein substrate | - | 0.5095 | 50.95% |
| CYP3A4 substrate | + | 0.7012 | 70.12% |
| 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 | + | 0.6086 | 60.86% |
| CYP inhibitory promiscuity | - | 0.8732 | 87.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5812 | 58.12% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8708 | 87.08% |
| Skin irritation | + | 0.5935 | 59.35% |
| Skin corrosion | - | 0.8707 | 87.07% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5796 | 57.96% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.7608 | 76.08% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6806 | 68.06% |
| Acute Oral Toxicity (c) | III | 0.5319 | 53.19% |
| Estrogen receptor binding | + | 0.7814 | 78.14% |
| Androgen receptor binding | + | 0.6713 | 67.13% |
| Thyroid receptor binding | - | 0.5059 | 50.59% |
| Glucocorticoid receptor binding | + | 0.7838 | 78.38% |
| Aromatase binding | + | 0.6632 | 66.32% |
| PPAR gamma | + | 0.7240 | 72.40% |
| Honey bee toxicity | - | 0.7336 | 73.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 94.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.57% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.53% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.15% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.30% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.82% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.73% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.44% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.11% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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 | 74423092 |
| LOTUS | LTS0014524 |
| wikiData | Q105302138 |