[3,9-Diacetyloxy-8a-(acetyloxymethyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
| Internal ID | 5832aeaf-5715-4f9a-a72b-24ce572ba7db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3,9-diacetyloxy-8a-(acetyloxymethyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CC(C5(C4CC(CC5OC(=O)C)(C)C)COC(=O)C)O)C)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CC(C5(C4CC(CC5OC(=O)C)(C)C)COC(=O)C)O)C)C)C |
| InChI | InChI=1S/C38H58O9/c1-22(39)44-20-35(8)28-13-16-36(9)29(34(28,7)15-14-31(35)46-24(3)41)12-11-26-27-17-33(5,6)19-32(47-25(4)42)38(27,21-45-23(2)40)30(43)18-37(26,36)10/h11,27-32,43H,12-21H2,1-10H3 |
| InChI Key | PEDOZWLFEQAYST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H58O9 |
| Molecular Weight | 658.90 g/mol |
| Exact Mass | 658.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of [3,9-Diacetyloxy-8a-(acetyloxymethyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c2b8cb90-834c-11ee-bf1c-1de5daba1b01.jpg "2D Structure of [3,9-Diacetyloxy-8a-(acetyloxymethyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 96.20% | 91.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.23% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.56% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.37% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.82% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.69% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.45% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.11% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.43% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.44% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.08% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.68% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.15% | 93.00% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.22% | 98.57% |
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.
| Napoleonaea imperialis |
| PubChem | 73810272 |
| LOTUS | LTS0117537 |
| wikiData | Q105206929 |