10-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 6ef1906e-0b18-4f07-80f1-d01e6be74c15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)O)C |
| SMILES (Isomeric) | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)O)C |
| InChI | InChI=1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)44)53-34-32(28(45)22(43)19-51-34)54-33-31(48)30(47)29(46)23(18-42)52-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50) |
| InChI Key | CTTLCTYXPWGOMY-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 | 3.80 |
| There are no found synonyms. |
![2D Structure of 10-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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/c1aaee80-8660-11ee-a1cd-f71ea4c97b26.jpg "2D Structure of 10-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.75% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.73% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.33% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.08% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.59% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.52% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.94% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.98% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
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.
| Caulophyllum thalictroides |
| Tetrapanax papyrifer |
| PubChem | 56678300 |
| LOTUS | LTS0261029 |
| wikiData | Q104970057 |