[1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate
| Internal ID | 0b339d82-ebe9-4e29-bfbc-d9797a14eb90 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C |
| InChI | InChI=1S/C32H50O4/c1-20(18-33)22-10-13-28(3)16-17-31(6)23(27(22)28)8-9-25-29(4)14-12-26(35)30(5,19-36-21(2)34)24(29)11-15-32(25,31)7/h22-25,27,33H,1,8-19H2,2-7H3 |
| InChI Key | PGISTDGTJPNBMW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of [1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7cdf04f0-8611-11ee-8350-e30deb92e757.jpg "2D Structure of [1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-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 | 97.31% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.13% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.83% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.77% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.72% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.60% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.33% | 96.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.50% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.63% | 92.97% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.11% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.77% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.62% | 94.00% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 80.39% | 95.42% |
| CHEMBL5028 | O14672 | ADAM10 | 80.26% | 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.
| Skimmia laureola |
| PubChem | 14136897 |
| LOTUS | LTS0179477 |
| wikiData | Q105208420 |