Hederagenin diacetate
| Internal ID | b79f1dd3-e272-4048-a4fa-8f5df3885f83 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-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) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)C)C)CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C |
| InChI | InChI=1S/C34H52O6/c1-21(35)39-20-31(6)25-11-14-33(8)26(30(25,5)13-12-27(31)40-22(2)36)10-9-23-24-19-29(3,4)15-17-34(24,28(37)38)18-16-32(23,33)7/h9,24-27H,10-20H2,1-8H3,(H,37,38)/t24-,25+,26+,27-,30-,31-,32+,33+,34-/m0/s1 |
| InChI Key | ALRXJQODPMIUEI-WZMLTRNISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H52O6 |
| Molecular Weight | 556.80 g/mol |
| Exact Mass | 556.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 7.40 |
| Diacetylhederagenin |
| O,O-Diacetylhederagenin |
| Hederagenin diacetate [MI] |
| UNII-V10FP6N5VT |
| V10FP6N5VT |
| 5672-32-2 |
| Olean-12-en-28-oic acid, 3beta,23-dihydroxy-, diacetate |
| Olean-12-en-28-oic acid, 3,23-bis(acetyloxy)-, (3beta,4alpha)- |
| CHEMBL4167113 |
| DTXSID10205281 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 96.79% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 94.62% | 91.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.23% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.37% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.62% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.99% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.42% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.45% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.07% | 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.
| Serjania triquetra |
| PubChem | 14191853 |
| LOTUS | LTS0082996 |
| wikiData | Q27291390 |