[(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] acetate
| Internal ID | 66a4e0f3-b515-4af2-9082-9f52bf2c23b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52O9/c1-14-28(39)19(5)34-23(9)31(41)21(7)32(45-34)17(3)16-18(4)33(42-26(12)37)24(10)36(43-27(13)38)25(11)35-22(8)30(40)20(6)29(15-2)44-35/h16-17,19,24-25,28,33,36,39H,14-15H2,1-13H3/b18-16+/t17-,19-,24-,25-,28-,33-,36+/m0/s1 |
| InChI Key | AVVQUXMPMAVZQC-UOXNRVPESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H52O9 |
| Molecular Weight | 628.80 g/mol |
| Exact Mass | 628.36113323 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e792ea50-82c3-11ee-8246-3579049c4c39.jpg "2D Structure of [(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.7883 | 78.83% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7842 | 78.42% |
| OATP2B1 inhibitior | - | 0.5732 | 57.32% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.8837 | 88.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8812 | 88.12% |
| P-glycoprotein inhibitior | + | 0.8025 | 80.25% |
| P-glycoprotein substrate | - | 0.6347 | 63.47% |
| CYP3A4 substrate | + | 0.5777 | 57.77% |
| CYP2C9 substrate | + | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.7531 | 75.31% |
| CYP2C9 inhibition | - | 0.7419 | 74.19% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8928 | 89.28% |
| CYP1A2 inhibition | - | 0.8112 | 81.12% |
| CYP2C8 inhibition | - | 0.6431 | 64.31% |
| CYP inhibitory promiscuity | - | 0.5684 | 56.84% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8613 | 86.13% |
| Carcinogenicity (trinary) | Non-required | 0.5889 | 58.89% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4088 | 40.88% |
| Micronuclear | + | 0.5218 | 52.18% |
| Hepatotoxicity | + | 0.6282 | 62.82% |
| skin sensitisation | - | 0.7937 | 79.37% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6498 | 64.98% |
| Acute Oral Toxicity (c) | III | 0.5927 | 59.27% |
| Estrogen receptor binding | + | 0.7756 | 77.56% |
| Androgen receptor binding | + | 0.6825 | 68.25% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7948 | 79.48% |
| Aromatase binding | + | 0.6663 | 66.63% |
| PPAR gamma | + | 0.6415 | 64.15% |
| Honey bee toxicity | - | 0.8012 | 80.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 97.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.26% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.36% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.88% | 93.65% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.78% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.62% | 91.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.67% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.84% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.34% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15667575 |
| LOTUS | LTS0121914 |
| wikiData | Q104919868 |