[(2S,3R,4S,5S,6S)-4-acetyloxy-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] acetate
| Internal ID | f09e6de2-e269-453f-a418-f15adebca6ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
| IUPAC Name | [(2S,3R,4S,5S,6S)-4-acetyloxy-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-13(2)11-20-12-15(4)21-10-9-14(3)22-24(21)23(20)16(5)27(25(22)33)38-30-26(34)29(37-19(8)32)28(17(6)35-30)36-18(7)31/h11,14-15,17,20-21,26,28-30,33-34H,9-10,12H2,1-8H3/t14-,15-,17-,20+,21+,26-,28+,29-,30-/m0/s1 |
| InChI Key | AENKPWVXDBYDOS-UZZUNAHQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6S)-4-acetyloxy-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/571a6a20-85a8-11ee-8c1e-91f258b980ff.jpg "2D Structure of [(2S,3R,4S,5S,6S)-4-acetyloxy-6-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 96.30% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.82% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.81% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.18% | 95.58% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.63% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.35% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.74% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.73% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.97% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.21% | 94.73% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 11398447 |
| LOTUS | LTS0194583 |
| wikiData | Q104910205 |