methyl (2Z)-2-[(4aR,4bS,6aR,6bS,7R,10aR,11aR,13aR)-1,1,4a,6a,7,11a-hexamethyl-2,9-dioxo-3,4,4b,5,6,6b,7,8,10a,11,13,13a-dodecahydroindeno[2,1-a]phenanthren-10-ylidene]propanoate
| Internal ID | 5bc33005-7699-4239-a3f7-b67a0dc56f7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2Z)-2-[(4aR,4bS,6aR,6bS,7R,10aR,11aR,13aR)-1,1,4a,6a,7,11a-hexamethyl-2,9-dioxo-3,4,4b,5,6,6b,7,8,10a,11,13,13a-dodecahydroindeno[2,1-a]phenanthren-10-ylidene]propanoate |
| SMILES (Canonical) | CC1CC(=O)C(=C(C)C(=O)OC)C2C1C3(CCC4C(=CCC5C4(CCC(=O)C5(C)C)C)C3(C2)C)C |
| SMILES (Isomeric) | C[C@@H]1CC(=O)/C(=C(/C)\C(=O)OC)/[C@H]2[C@H]1[C@]3(CC[C@@H]4C(=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)[C@@]3(C2)C)C |
| InChI | InChI=1S/C31H44O4/c1-17-15-22(32)25(18(2)27(34)35-8)19-16-31(7)21-9-10-23-28(3,4)24(33)12-13-29(23,5)20(21)11-14-30(31,6)26(17)19/h9,17,19-20,23,26H,10-16H2,1-8H3/b25-18-/t17-,19+,20-,23+,26+,29-,30-,31+/m1/s1 |
| InChI Key | ZOGHUZBUMIOZBV-QUUWIXIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O4 |
| Molecular Weight | 480.70 g/mol |
| Exact Mass | 480.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of methyl (2Z)-2-[(4aR,4bS,6aR,6bS,7R,10aR,11aR,13aR)-1,1,4a,6a,7,11a-hexamethyl-2,9-dioxo-3,4,4b,5,6,6b,7,8,10a,11,13,13a-dodecahydroindeno[2,1-a]phenanthren-10-ylidene]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bb8c13d0-855f-11ee-96a5-c3731e3aea27.jpg "2D Structure of methyl (2Z)-2-[(4aR,4bS,6aR,6bS,7R,10aR,11aR,13aR)-1,1,4a,6a,7,11a-hexamethyl-2,9-dioxo-3,4,4b,5,6,6b,7,8,10a,11,13,13a-dodecahydroindeno[2,1-a]phenanthren-10-ylidene]propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.36% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.51% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.71% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.60% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.09% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.30% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.27% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.80% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 82.53% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.00% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.90% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.55% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.54% | 91.19% |
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 |
| PubChem | 162851021 |
| LOTUS | LTS0069479 |
| wikiData | Q105380459 |