[(3S,4aS,6aS,7R,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
| Internal ID | 643f92fc-5fa1-4930-a564-7ef706a4c953 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4aS,6aS,7R,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1CCC3(C2CCC(O3)(CO)C(CO)O)C)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CC[C@]3([C@H]2CC[C@](O3)(CO)[C@@H](CO)O)C)C)C |
| InChI | InChI=1S/C22H38O6/c1-15(25)27-14-19(2)8-5-9-20(3)16(19)6-10-21(4)17(20)7-11-22(13-24,28-21)18(26)12-23/h16-18,23-24,26H,5-14H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+/m1/s1 |
| InChI Key | QPAYHBCUXRMDDV-CSGHFTSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H38O6 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3S,4aS,6aS,7R,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4b668480-85d5-11ee-94e9-8d1b44f892ef.jpg "2D Structure of [(3S,4aS,6aS,7R,10aR,10bS)-3-[(1R)-1,2-dihydroxyethyl]-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.36% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.15% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.62% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.85% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.43% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.34% | 95.71% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.27% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.96% | 98.10% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.61% | 91.65% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.35% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.07% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.11% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.86% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.80% | 96.61% |
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.
| Palafoxia arida |
| PubChem | 162842485 |
| LOTUS | LTS0083294 |
| wikiData | Q105225270 |