2-[(E,2R,3R,4R,5R,8S)-3,5-dihydroxy-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
| Internal ID | da55f32a-0fc7-4d3b-93c1-4ccc40055889 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(E,2R,3R,4R,5R,8S)-3,5-dihydroxy-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O7/c1-12-24(33)17(5)31-23(11)29(37)20(8)30(39-31)16(4)14-15(3)26(34)19(7)28(36)22(10)32-21(9)27(35)18(6)25(13-2)38-32/h14,16-17,19,22,24,26,28,33-34,36H,12-13H2,1-11H3/b15-14+/t16-,17-,19-,22+,24-,26-,28+/m0/s1 |
| InChI Key | HLJUWPYOKLNZAF-UFUJGQGYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H48O7 |
| Molecular Weight | 544.70 g/mol |
| Exact Mass | 544.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[(E,2R,3R,4R,5R,8S)-3,5-dihydroxy-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/ed4ca240-8066-11ee-893a-0d6384c1c511.jpg "2D Structure of 2-[(E,2R,3R,4R,5R,8S)-3,5-dihydroxy-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-2-yl]-6-ethyl-3,5-dimethylpyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.7463 | 74.63% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6632 | 66.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8522 | 85.22% |
| P-glycoprotein inhibitior | + | 0.6470 | 64.70% |
| P-glycoprotein substrate | - | 0.6849 | 68.49% |
| CYP3A4 substrate | + | 0.5436 | 54.36% |
| CYP2C9 substrate | - | 0.7933 | 79.33% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | + | 0.6524 | 65.24% |
| CYP2C9 inhibition | + | 0.5632 | 56.32% |
| CYP2C19 inhibition | + | 0.6130 | 61.30% |
| CYP2D6 inhibition | - | 0.8348 | 83.48% |
| CYP1A2 inhibition | - | 0.5516 | 55.16% |
| CYP2C8 inhibition | - | 0.8153 | 81.53% |
| CYP inhibitory promiscuity | + | 0.6060 | 60.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5932 | 59.32% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9052 | 90.52% |
| Skin irritation | - | 0.7351 | 73.51% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4862 | 48.62% |
| Micronuclear | + | 0.5718 | 57.18% |
| Hepatotoxicity | + | 0.6601 | 66.01% |
| skin sensitisation | - | 0.7076 | 70.76% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5644 | 56.44% |
| Acute Oral Toxicity (c) | III | 0.6130 | 61.30% |
| Estrogen receptor binding | + | 0.7339 | 73.39% |
| Androgen receptor binding | + | 0.6382 | 63.82% |
| Thyroid receptor binding | + | 0.5191 | 51.91% |
| Glucocorticoid receptor binding | + | 0.7449 | 74.49% |
| Aromatase binding | + | 0.6487 | 64.87% |
| PPAR gamma | + | 0.6177 | 61.77% |
| Honey bee toxicity | - | 0.8533 | 85.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 96.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.57% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.76% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.42% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.47% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.84% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.24% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.99% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.46% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.01% | 89.34% |
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 | 10460050 |
| LOTUS | LTS0055977 |
| wikiData | Q105030180 |