(3R,4R,6S)-6-[(3R,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-methoxy-2-methylheptane-3,4-diol
| Internal ID | 7209eae4-5777-4f28-a67e-d9b60915b68b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,4R,6S)-6-[(3R,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-methoxy-2-methylheptane-3,4-diol |
| SMILES (Canonical) | CC(CC(C(C(C)(C)OC)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@@H](C[C@H]([C@H](C(C)(C)OC)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/C31H54O4/c1-19(18-23(32)26(34)28(4,5)35-9)20-12-16-31(8)22-10-11-24-27(2,3)25(33)14-15-29(24,6)21(22)13-17-30(20,31)7/h10,19-21,23-26,32-34H,11-18H2,1-9H3/t19-,20-,21-,23+,24-,25+,26+,29+,30-,31+/m0/s1 |
| InChI Key | WGBAIFKOFXMHLP-VILJPCNQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H54O4 |
| Molecular Weight | 490.80 g/mol |
| Exact Mass | 490.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (3R,4R,6S)-6-[(3R,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-methoxy-2-methylheptane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/592a8930-8623-11ee-a46d-c347972dcf62.jpg "2D Structure of (3R,4R,6S)-6-[(3R,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-methoxy-2-methylheptane-3,4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.25% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.74% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.79% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.45% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.08% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.15% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.19% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.84% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.33% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.28% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.03% | 92.62% |
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.
| Citrus trifoliata |
| PubChem | 101855828 |
| LOTUS | LTS0193434 |
| wikiData | Q105304307 |