[3-Hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate
| Internal ID | 5e06250d-5acb-4060-a817-52497e7bdbbe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate |
| SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)OC(=O)C6=CC=CC=C6)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)OC(=O)C6=CC=CC=C6)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| InChI | InChI=1S/C43H64O11/c1-38(2)18-26-25-12-13-29-39(3)16-15-31(54-37-35(50)34(49)33(48)27(21-44)52-37)40(4,22-45)28(39)14-17-41(29,5)42(25,6)20-32(43(26,23-46)19-30(38)47)53-36(51)24-10-8-7-9-11-24/h7-12,26-35,37,44-50H,13-23H2,1-6H3 |
| InChI Key | NEIXCGWBKMVLBR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H64O11 |
| Molecular Weight | 757.00 g/mol |
| Exact Mass | 756.44486285 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1e53e0c0-873c-11ee-9b82-0ff74cffeb69.jpg "2D Structure of [3-Hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.79% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.25% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.04% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 88.70% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.27% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.69% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.52% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.44% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.30% | 91.65% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.87% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.65% | 99.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.39% | 89.44% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.77% | 91.07% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.63% | 92.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.57% | 100.00% |
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.
| Phyllanthus velutinus |
| PubChem | 14167324 |
| LOTUS | LTS0133876 |
| wikiData | Q105177960 |