[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | cd16388c-90bb-43d5-b26e-d33173fbf34f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C |
| InChI | InChI=1S/C42H68O16/c1-37(2)11-13-42(36(54)58-35-31(51)29(49)27(47)22(17-44)57-35)14-12-40(5)19(25(42)33(37)53)7-8-24-38(3)15-20(45)32(52)39(4,23(38)9-10-41(24,40)6)18-55-34-30(50)28(48)26(46)21(16-43)56-34/h7,20-35,43-53H,8-18H2,1-6H3 |
| InChI Key | LDUONFDSZFJZOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H68O16 |
| Molecular Weight | 829.00 g/mol |
| Exact Mass | 828.45073608 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6f7bd0a0-8663-11ee-9b7c-3b84c04902bb.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 | 98.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.64% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.38% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.08% | 83.82% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.79% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.43% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.14% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.24% | 94.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.14% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.10% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.17% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.10% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.08% | 97.50% |
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.
| Trachelospermum asiaticum |
| PubChem | 73818311 |
| LOTUS | LTS0129541 |
| wikiData | Q105150383 |