(5S,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2-(4-methyl-2-oxopent-3-enyl)oxiran-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 24b5ca4f-05df-4aa3-a671-c0fd3d704431 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5S,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2-(4-methyl-2-oxopent-3-enyl)oxiran-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(=CC(=O)CC1(CO1)C2CCC3(C2CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)C[C@]1(CO1)[C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-19(2)16-20(31)17-30(18-33-30)22-10-14-28(6)21(22)8-9-24-27(5)13-12-25(32)26(3,4)23(27)11-15-29(24,28)7/h16,21-24H,8-15,17-18H2,1-7H3/t21-,22+,23-,24-,27+,28-,29-,30+/m1/s1 |
| InChI Key | RYCOWSWEXICAJH-XOEGDGRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 46.70 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of (5S,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2-(4-methyl-2-oxopent-3-enyl)oxiran-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/2023/11/05bda8a0-8719-11ee-bbce-0d29e8933527.jpg "2D Structure of (5S,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2-(4-methyl-2-oxopent-3-enyl)oxiran-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.01% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.86% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.19% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.51% | 92.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.24% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.31% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.21% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.10% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.70% | 85.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.62% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
| CHEMBL204 | P00734 | Thrombin | 81.22% | 96.01% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.58% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 80.23% | 97.50% |
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.
| Kageneckia angustifolia |
| PubChem | 163046149 |
| LOTUS | LTS0217826 |
| wikiData | Q105247475 |