[(2S,3S)-2-[6-[(E,2R,5S,6S,7R,8R)-7-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-4,6-dimethylnon-3-en-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]pentan-3-yl] acetate
| Internal ID | a86d9076-adef-4c36-a6ee-7ad2d0151a88 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(2S,3S)-2-[6-[(E,2R,5S,6S,7R,8R)-7-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-4,6-dimethylnon-3-en-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]pentan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52O9/c1-14-28-19(5)31(40)23(9)36(44-28)25(11)35(43-27(13)38)21(7)30(39)17(3)16-18(4)33-22(8)32(41)24(10)34(45-33)20(6)29(15-2)42-26(12)37/h16,18,20-21,25,29-30,35,39H,14-15H2,1-13H3/b17-16+/t18-,20+,21+,25-,29+,30-,35-/m1/s1 |
| InChI Key | UUAVOMRKSKLDKC-BORUIIQRSA-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 [(2S,3S)-2-[6-[(E,2R,5S,6S,7R,8R)-7-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-4,6-dimethylnon-3-en-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]pentan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bf089a70-86a3-11ee-b640-57f94137e736.jpg "2D Structure of [(2S,3S)-2-[6-[(E,2R,5S,6S,7R,8R)-7-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-4,6-dimethylnon-3-en-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]pentan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.7894 | 78.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8193 | 81.93% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.8460 | 84.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9063 | 90.63% |
| P-glycoprotein inhibitior | + | 0.7970 | 79.70% |
| P-glycoprotein substrate | - | 0.5878 | 58.78% |
| CYP3A4 substrate | + | 0.5815 | 58.15% |
| CYP2C9 substrate | + | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.7684 | 76.84% |
| CYP2C9 inhibition | - | 0.5441 | 54.41% |
| CYP2C19 inhibition | + | 0.7006 | 70.06% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.7324 | 73.24% |
| CYP2C8 inhibition | - | 0.6538 | 65.38% |
| CYP inhibitory promiscuity | + | 0.6155 | 61.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8613 | 86.13% |
| Carcinogenicity (trinary) | Non-required | 0.5779 | 57.79% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9078 | 90.78% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5387 | 53.87% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6208 | 62.08% |
| skin sensitisation | - | 0.7724 | 77.24% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5192 | 51.92% |
| Acute Oral Toxicity (c) | III | 0.6034 | 60.34% |
| Estrogen receptor binding | + | 0.8124 | 81.24% |
| Androgen receptor binding | + | 0.6721 | 67.21% |
| Thyroid receptor binding | - | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.7804 | 78.04% |
| Aromatase binding | + | 0.7001 | 70.01% |
| PPAR gamma | + | 0.6275 | 62.75% |
| Honey bee toxicity | - | 0.7852 | 78.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 97.33% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.03% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.29% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.76% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.41% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.00% | 91.11% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.94% | 82.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.26% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.20% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.63% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.60% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.59% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.67% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.30% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.82% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.28% | 93.65% |
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 | 10009164 |
| LOTUS | LTS0273686 |
| wikiData | Q105279217 |