(3S,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
| Internal ID | ce623384-230c-4761-913d-6378162d09a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol |
| SMILES (Canonical) | CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@@H](CC[C@@H](C(C)(C)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,19-21,23-25,31-33H,9,11-18H2,1-8H3/t19-,20-,21-,23-,24-,25-,28+,29-,30+/m0/s1 |
| InChI Key | LQIRBEDHELCKSS-MKALVUJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O3 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of (3S,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/b08e7190-860a-11ee-893f-45da2292acb7.jpg "2D Structure of (3S,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol")
| 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 | 98.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.16% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.34% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.96% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.92% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.89% | 99.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.79% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.67% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.66% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.53% | 94.78% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.72% | 95.42% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.67% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.05% | 90.24% |
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.
| Ailanthus excelsus |
| PubChem | 131884816 |
| LOTUS | LTS0081992 |
| wikiData | Q105155565 |