10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
| Internal ID | f7d71620-def6-4060-a9e3-2f1ad9ee74fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C42H66O15/c1-19-9-14-41(36(50)51)15-16-42(37(52)53)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)56-35-33(31(48)29(46)23(18-44)55-35)57-34-32(49)30(47)28(45)22(17-43)54-34/h7,19-20,22-35,43-49H,8-18H2,1-6H3,(H,50,51)(H,52,53) |
| InChI Key | YQFYRSHIAODRIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O15 |
| Molecular Weight | 811.00 g/mol |
| Exact Mass | 810.44017139 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/428add10-826d-11ee-9086-a7eb131b0dbb.jpg "2D Structure of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic 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 | 96.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.37% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.23% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.20% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.71% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.85% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.57% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.55% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.52% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.22% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 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.
| Neolamarckia cadamba |
| PubChem | 162915755 |
| LOTUS | LTS0188872 |
| wikiData | Q104667799 |