[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4S,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,1,4a,6-tetramethyl-5-(3-oxobutyl)-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
Internal ID | 34d58f74-faf7-4e27-82af-015bd160d0e1 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4S,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,1,4a,6-tetramethyl-5-(3-oxobutyl)-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(=O)C)C)C)OC3C(C(C(C(O3)C)OC(=O)C)O)O |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@H](C[C@]2([C@@H](C1(C)C)CC=C([C@H]2CCC(=O)C)C)C)O[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)C)OC(=O)C)O)O |
InChI | InChI=1S/C31H48O9/c1-10-16(2)28(36)40-27-22(39-29-25(35)24(34)26(19(5)37-29)38-20(6)33)15-31(9)21(13-12-18(4)32)17(3)11-14-23(31)30(27,7)8/h10-11,19,21-27,29,34-35H,12-15H2,1-9H3/b16-10-/t19-,21-,22+,23-,24+,25+,26-,27-,29-,31-/m1/s1 |
InChI Key | KKTLQUDPSNWWDP-LSMDKQQLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H48O9 |
Molecular Weight | 564.70 g/mol |
Exact Mass | 564.32983310 g/mol |
Topological Polar Surface Area (TPSA) | 129.00 Ų |
XlogP | 3.30 |
There are no found synonyms. |
![2D Structure of [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4S,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,1,4a,6-tetramethyl-5-(3-oxobutyl)-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate 2D Structure of [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4S,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,1,4a,6-tetramethyl-5-(3-oxobutyl)-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d56b38e0-85d6-11ee-bc6c-8d36da451e82.jpg)
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 | 97.69% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.38% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.98% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.90% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.69% | 97.36% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.60% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.39% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.78% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.54% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.48% | 99.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.29% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.16% | 97.09% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.90% | 93.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.88% | 96.38% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.82% | 94.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.31% | 91.07% |
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.
Gymnosperma glutinosum |
PubChem | 163104726 |
LOTUS | LTS0174859 |
wikiData | Q105142371 |