10-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | cd336a00-27d6-4c08-9398-c3c5bd15537a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C |
| InChI | InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-33-31(48)32(23(44)19-51-33)54-34-30(47)29(46)28(45)24(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50) |
| InChI Key | OOEDWIOAWQLSNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H66O13 |
| Molecular Weight | 767.00 g/mol |
| Exact Mass | 766.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 10-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/366ad480-86f6-11ee-9a79-81413d5e4408.jpg "2D Structure of 10-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.54% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.74% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.86% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.14% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.78% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.43% | 94.33% |
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 quinata |
| Chenopodium quinoa |
| Ilex pernyi |
| PubChem | 14101189 |
| LOTUS | LTS0201102 |
| wikiData | Q105195315 |