[(2S,3S)-2-[6-[(E,2R,5S,6R,7R,8R)-5,7-diacetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-3-en-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]pentan-3-yl] acetate
| Internal ID | 780be43f-f059-4044-b152-d8eeac2b03a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(2S,3S)-2-[6-[(E,2R,5S,6R,7R,8R)-5,7-diacetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-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/C38H54O10/c1-15-30-20(5)32(42)23(8)37(47-30)26(11)38(46-29(14)41)25(10)35(45-28(13)40)19(4)17-18(3)34-22(7)33(43)24(9)36(48-34)21(6)31(16-2)44-27(12)39/h17-18,21,25-26,31,35,38H,15-16H2,1-14H3/b19-17+/t18-,21+,25+,26+,31+,35-,38-/m1/s1 |
| InChI Key | NGZUXPAVVSBSJQ-WDXUNHFPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H54O10 |
| Molecular Weight | 670.80 g/mol |
| Exact Mass | 670.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 7.19 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [(2S,3S)-2-[6-[(E,2R,5S,6R,7R,8R)-5,7-diacetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-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/c01e0af0-8171-11ee-b4bb-8bc4e4dfb05b.jpg "2D Structure of [(2S,3S)-2-[6-[(E,2R,5S,6R,7R,8R)-5,7-diacetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-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 | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.7919 | 79.19% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7825 | 78.25% |
| OATP2B1 inhibitior | - | 0.5662 | 56.62% |
| OATP1B1 inhibitior | + | 0.8669 | 86.69% |
| OATP1B3 inhibitior | + | 0.9000 | 90.00% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8443 | 84.43% |
| P-glycoprotein inhibitior | + | 0.8411 | 84.11% |
| P-glycoprotein substrate | - | 0.6060 | 60.60% |
| CYP3A4 substrate | + | 0.5814 | 58.14% |
| CYP2C9 substrate | + | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.6666 | 66.66% |
| CYP2C9 inhibition | - | 0.5723 | 57.23% |
| CYP2C19 inhibition | + | 0.7925 | 79.25% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.5375 | 53.75% |
| CYP2C8 inhibition | - | 0.6375 | 63.75% |
| CYP inhibitory promiscuity | + | 0.8318 | 83.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8613 | 86.13% |
| Carcinogenicity (trinary) | Non-required | 0.6000 | 60.00% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.8007 | 80.07% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6836 | 68.36% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6532 | 65.32% |
| skin sensitisation | - | 0.7693 | 76.93% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4828 | 48.28% |
| Acute Oral Toxicity (c) | III | 0.6714 | 67.14% |
| Estrogen receptor binding | + | 0.7910 | 79.10% |
| Androgen receptor binding | + | 0.6949 | 69.49% |
| Thyroid receptor binding | + | 0.5240 | 52.40% |
| Glucocorticoid receptor binding | + | 0.8109 | 81.09% |
| Aromatase binding | + | 0.7073 | 70.73% |
| PPAR gamma | + | 0.6462 | 64.62% |
| Honey bee toxicity | - | 0.7807 | 78.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 97.02% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.77% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.22% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.40% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.32% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.64% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.48% | 91.11% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.90% | 82.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.88% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.69% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.57% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.34% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.94% | 96.95% |
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 | 10327141 |
| LOTUS | LTS0132794 |
| wikiData | Q105179252 |