3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one
| Internal ID | dd757d20-8131-4c86-addb-340279536b22 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O9/c1-9-20(5)30(41-32-29(37)28(36)27(35)25(17-33)40-32)21(6)16-19(4)13-11-12-18(3)14-15-24-22(7)26(34)23(10-2)31(38-8)39-24/h9,11,13-16,18,21,25,27-30,32-33,35-37H,10,12,17H2,1-8H3/b13-11+,15-14+,19-16+,20-9+/t18?,21?,25-,27-,28+,29-,30?,32+/m1/s1 |
| InChI Key | FHZSIAFPPYOOGE-NUECQFBTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H48O9 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| PM060431 |
| CHEMBL1817967 |
| Q27138244 |
![2D Structure of 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1841d0d0-8626-11ee-82e0-0dfb992afa45.jpg "2D Structure of 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6041 | 60.41% |
| Caco-2 | - | 0.8252 | 82.52% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6599 | 65.99% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.7931 | 79.31% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | + | 0.7242 | 72.42% |
| P-glycoprotein substrate | - | 0.5233 | 52.33% |
| CYP3A4 substrate | + | 0.6719 | 67.19% |
| CYP2C9 substrate | - | 0.8193 | 81.93% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.8083 | 80.83% |
| CYP2C9 inhibition | - | 0.7175 | 71.75% |
| CYP2C19 inhibition | - | 0.6551 | 65.51% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.7563 | 75.63% |
| CYP2C8 inhibition | + | 0.5862 | 58.62% |
| CYP inhibitory promiscuity | - | 0.5656 | 56.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6842 | 68.42% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.8155 | 81.55% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6721 | 67.21% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6713 | 67.13% |
| skin sensitisation | - | 0.7998 | 79.98% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6722 | 67.22% |
| Acute Oral Toxicity (c) | III | 0.6809 | 68.09% |
| Estrogen receptor binding | + | 0.8075 | 80.75% |
| Androgen receptor binding | + | 0.6796 | 67.96% |
| Thyroid receptor binding | + | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | + | 0.7610 | 76.10% |
| Aromatase binding | + | 0.5735 | 57.35% |
| PPAR gamma | + | 0.7150 | 71.50% |
| Honey bee toxicity | - | 0.6653 | 66.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9122 | 91.22% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.79% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.51% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.04% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.86% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.64% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.68% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.51% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.23% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.11% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.05% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.44% | 97.14% |
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 | 56668296 |
| LOTUS | LTS0269517 |
| wikiData | Q27138244 |