[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | c1d4f844-7550-42dc-bba8-fa6c06be2a9a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC12CCC3C(C1CC=C4C2(CCC5(C4CC(=C)CC5)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)(CC(C(C3(C)CO)O)O)C |
| SMILES (Isomeric) | CC12CCC3C(C1CC=C4C2(CCC5(C4CC(=C)CC5)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)(CC(C(C3(C)CO)O)O)C |
| InChI | InChI=1S/C35H54O10/c1-18-8-11-35(30(43)45-29-27(41)26(40)25(39)22(16-36)44-29)13-12-33(4)19(20(35)14-18)6-7-24-31(2)15-21(38)28(42)32(3,17-37)23(31)9-10-34(24,33)5/h6,20-29,36-42H,1,7-17H2,2-5H3 |
| InChI Key | UMAAKGHBFMRYLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O10 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/88e08340-8445-11ee-8a0e-2d598405a679.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate")
| 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 | 98.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.00% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.47% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.36% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.04% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.82% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.51% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.51% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.30% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.85% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.34% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.99% | 97.93% |
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.
| Akebia trifoliata |
| PubChem | 163043706 |
| LOTUS | LTS0088580 |
| wikiData | Q105275446 |