9-(Hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | e5a2966f-e1ee-4c20-a469-3ec51105b530 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl)oxy-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(C(O6)C(=O)OC)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(C(O6)C(=O)OC)O)O)O)C)C)C2C1)C)C(=O)O)C |
| InChI | InChI=1S/C37H58O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,21-28,30,38-41H,9-19H2,1-7H3,(H,43,44) |
| InChI Key | NYWHIGQIORRJMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H58O10 |
| Molecular Weight | 662.80 g/mol |
| Exact Mass | 662.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
| 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 | 94.79% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.62% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.31% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.07% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.69% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.49% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.16% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.27% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.49% | 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.
| Aralia armata |
| Caryocar glabrum |
| Eleutherococcus senticosus |
| Medicago hybrida |
| PubChem | 14020473 |
| LOTUS | LTS0142701 |
| wikiData | Q105187739 |