[(2S,3R,4S,5R,6R)-2-[[(1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-2-methylbut-2-enoate
| Internal ID | 6dd44cfb-4438-4e2e-bfe3-1ae6b83d2bcb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2S,3R,4S,5R,6R)-2-[[(1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O6/c1-8-16(4)23(29)31-22-20(27)17(5)30-24(21(22)28)32-26(7)12-9-11-25(6)13-10-18(15(2)3)14-19(25)26/h8,17-22,24,27-28H,2,9-14H2,1,3-7H3/b16-8+/t17-,18-,19-,20-,21-,22+,24+,25-,26-/m1/s1 |
| InChI Key | KZHCJFFBUCWOOB-IWFPFNLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H42O6 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-2-[[(1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1c0b3800-856f-11ee-ae80-430f144d87c9.jpg "2D Structure of [(2S,3R,4S,5R,6R)-2-[[(1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-2-methylbut-2-enoate")
| 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 | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.20% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.94% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.90% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.50% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.13% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.58% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.07% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.52% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.96% | 98.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.24% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.78% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.75% | 98.10% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.55% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.09% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.65% | 92.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.58% | 95.69% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.85% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.52% | 95.56% |
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.
| Pittosporum pentandrum |
| PubChem | 163037775 |
| LOTUS | LTS0081974 |
| wikiData | Q105148142 |