(2R,3S,4S,5S,6R)-2-[[(4R,6S,6aR,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | 018d86d0-e4d0-4c86-9423-dfde7c44202d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3S,4S,5S,6R)-2-[[(4R,6S,6aR,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2C(CC(C3=C(C(=C(C1=C23)OC4C(C(C(C(O4)C)O)O)O)O)C)C=C(C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@H](C[C@@H](C3=C(C(=C(C1=C23)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)O)C)C=C(C)C)C |
| InChI | InChI=1S/C26H38O6/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-20(17)19(16)14(5)21(27)25(18)32-26-24(30)23(29)22(28)15(6)31-26/h9,12-13,15-17,22-24,26-30H,7-8,10H2,1-6H3/t12-,13+,15-,16+,17-,22-,23+,24+,26-/m1/s1 |
| InChI Key | KPQRZOMZOFKSLE-VXPKBDNUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O6 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5S,6R)-2-[[(4R,6S,6aR,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/508e3060-853d-11ee-8919-17ac5b07890e.jpg "2D Structure of (2R,3S,4S,5S,6R)-2-[[(4R,6S,6aR,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxane-3,4,5-triol")
| 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 | 96.93% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.02% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.97% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.97% | 95.58% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.88% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.14% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.22% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.97% | 97.36% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.93% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.63% | 95.89% |
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 | 102058556 |
| LOTUS | LTS0107158 |
| wikiData | Q105144338 |