(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 310cb895-cda0-4752-b872-55796c3dabcc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C(C)(CCC(C(C)(C)O)O)O)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@](C)(CC[C@H](C(C)(C)O)O)O |
| InChI | InChI=1S/C30H52O4/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8,34)18-14-24(32)26(3,4)33/h19-22,24,32-34H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30+/m1/s1 |
| InChI Key | QMXOCVPGWUDXRU-KATWBKOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O4 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/d32406f0-8702-11ee-99ae-ad2ab3140ade.jpg "2D Structure of (5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.08% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.99% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.93% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.21% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.01% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.52% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.05% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.37% | 92.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.90% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.53% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.96% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
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.
| Gardenia aubryi |
| PubChem | 101794122 |
| LOTUS | LTS0153236 |
| wikiData | Q105224235 |