(5S,6R)-5-hydroxy-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-methylhept-2-en-4-one
| Internal ID | fe6c25b1-43c8-440d-b90d-4f5018d2f5ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5S,6R)-5-hydroxy-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-methylhept-2-en-4-one |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(C(=O)C=C(C)C)O |
| SMILES (Isomeric) | C[C@H]([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)[C@@H](C(=O)C=C(C)C)O |
| InChI | InChI=1S/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,17,19-21,24-26,32-33H,10-16H2,1-8H3/t19-,20+,21+,24+,25-,26+,28-,29+,30-/m1/s1 |
| InChI Key | VLJVSIPTYGANIN-UPLLRQERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of (5S,6R)-5-hydroxy-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-methylhept-2-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/d167b7f0-8620-11ee-9ed6-ad032c7642de.jpg "2D Structure of (5S,6R)-5-hydroxy-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-methylhept-2-en-4-one")
| 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 | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.47% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.78% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.22% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.49% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.02% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.60% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.96% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.81% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.67% | 85.11% |
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.
| Cedrela odorata |
| PubChem | 162890364 |
| LOTUS | LTS0019397 |
| wikiData | Q105288456 |