(5R,8R,9R,10R,14S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | d7a07433-04ff-4166-9847-2b43458b0bef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,8R,9R,10R,14S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CCC=C(C)C)C1=C2CCC3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)C)C1=C2CC[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@]3([C@@]2(CC1)C)C)(C)C)C |
| InChI | InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,21,24-25H,9,11-19H2,1-8H3/t21-,24-,25+,28-,29+,30+/m0/s1 |
| InChI Key | UEAYGVWWOONEPF-CXBMOEJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of (5R,8R,9R,10R,14S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b6b27410-865b-11ee-8c8a-8b5bb7fd40bf.jpg "2D Structure of (5R,8R,9R,10R,14S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.66% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.55% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.22% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.15% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.60% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.94% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.80% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.94% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.08% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.77% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.76% | 93.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.54% | 85.30% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.10% | 93.56% |
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.
| Gentiana scabra |
| PubChem | 11761679 |
| LOTUS | LTS0103147 |
| wikiData | Q105270747 |