(5R,8R,9R,10R,13R,14R,17S)-17-[(Z,5S)-5,6-dihydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 8ca1471e-1f9a-4bcb-9c07-7901805a7323 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,8R,9R,10R,13R,14R,17S)-17-[(Z,5S)-5,6-dihydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(=CCC(C(C)(C)O)O)C1CCC2(C1CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C/C(=C/C[C@@H](C(C)(C)O)O)/[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h9,20-23,25,32-33H,10-18H2,1-8H3/b19-9-/t20-,21-,22+,23-,25+,28+,29-,30-/m1/s1 |
| InChI Key | MUJGZFFUUPYEOG-KGFRIQJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of (5R,8R,9R,10R,13R,14R,17S)-17-[(Z,5S)-5,6-dihydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-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/f3a6b190-86d8-11ee-be8c-0b49de080b8f.jpg "2D Structure of (5R,8R,9R,10R,13R,14R,17S)-17-[(Z,5S)-5,6-dihydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-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 | 98.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.12% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.48% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 89.35% | 89.76% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.99% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.49% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.31% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.80% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.10% | 90.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.04% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.76% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.59% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.94% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.66% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.40% | 89.34% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.32% | 97.05% |
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 | 162891618 |
| LOTUS | LTS0199362 |
| wikiData | Q105172446 |