(E,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
| Internal ID | fa2b8e56-0257-4f4f-b6bf-13e25ea8f056 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H44O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h17-18,21,24H,8-16H2,1-7H3,(H,33,34)/b19-17+/t18-,21-,24+,28-,29-,30+/m1/s1 |
| InChI Key | ZNENPUJXYJMWKZ-LPVRQZAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (E,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f59ba420-8655-11ee-a3ef-270509b4d2df.jpg "2D Structure of (E,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.20% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.08% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.84% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 83.55% | 89.76% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.29% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.16% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.14% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.84% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.79% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.69% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.21% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.30% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.22% | 98.33% |
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.
| Abies sibirica |
| Isodon rubescens |
| Pulsatilla cernua |
| Pulsatilla chinensis |
| PubChem | 14830091 |
| LOTUS | LTS0163221 |
| wikiData | Q105107091 |