[(2Z,6E,8R,10E)-8-acetyloxy-10-[(4S,5R)-4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] benzoate
| Internal ID | 3258ecf4-8dab-4231-871a-523c1b788c47 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(2Z,6E,8R,10E)-8-acetyloxy-10-[(4S,5R)-4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38O8/c1-20(2)19-28-29(38-24(6)33)26(31(35)39-28)15-16-27(37-23(5)32)22(4)12-10-11-21(3)17-18-36-30(34)25-13-8-7-9-14-25/h7-9,12-15,17,19,27-29H,10-11,16,18H2,1-6H3/b21-17-,22-12+,26-15+/t27-,28-,29+/m1/s1 |
| InChI Key | FMYFGWHRNXSKJT-RGLUGEENSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H38O8 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.59 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [(2Z,6E,8R,10E)-8-acetyloxy-10-[(4S,5R)-4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/209d5d50-8602-11ee-a67b-6d994ef3a3da.jpg "2D Structure of [(2Z,6E,8R,10E)-8-acetyloxy-10-[(4S,5R)-4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.7161 | 71.61% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8643 | 86.43% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9775 | 97.75% |
| P-glycoprotein inhibitior | + | 0.9308 | 93.08% |
| P-glycoprotein substrate | - | 0.6254 | 62.54% |
| CYP3A4 substrate | + | 0.6590 | 65.90% |
| CYP2C9 substrate | + | 0.5714 | 57.14% |
| CYP2D6 substrate | - | 0.8979 | 89.79% |
| CYP3A4 inhibition | - | 0.5386 | 53.86% |
| CYP2C9 inhibition | - | 0.6253 | 62.53% |
| CYP2C19 inhibition | + | 0.5416 | 54.16% |
| CYP2D6 inhibition | - | 0.8689 | 86.89% |
| CYP1A2 inhibition | + | 0.6376 | 63.76% |
| CYP2C8 inhibition | + | 0.6193 | 61.93% |
| CYP inhibitory promiscuity | - | 0.5898 | 58.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9058 | 90.58% |
| Skin irritation | - | 0.7040 | 70.40% |
| Skin corrosion | - | 0.9728 | 97.28% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6971 | 69.71% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5840 | 58.40% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5047 | 50.47% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5924 | 59.24% |
| Acute Oral Toxicity (c) | III | 0.5848 | 58.48% |
| Estrogen receptor binding | + | 0.7728 | 77.28% |
| Androgen receptor binding | + | 0.6111 | 61.11% |
| Thyroid receptor binding | + | 0.5246 | 52.46% |
| Glucocorticoid receptor binding | + | 0.8274 | 82.74% |
| Aromatase binding | - | 0.5437 | 54.37% |
| PPAR gamma | + | 0.6660 | 66.60% |
| Honey bee toxicity | - | 0.6979 | 69.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.66% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.27% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.45% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.40% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.25% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.19% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.75% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.39% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.93% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.13% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.56% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.48% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.08% | 96.00% |
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 | 163187749 |
| LOTUS | LTS0256217 |
| wikiData | Q104998142 |