3-[(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-yl)oxy]-3-oxopropanoic acid
| Internal ID | a765e0da-f1af-4625-90a4-fbc2fd5100b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-yl)oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1(CCCC2(C1C(CC3(C2CCC(O3)(C)C=C)C)OC(=O)CC(=O)O)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1C(CC3(C2CCC(O3)(C)C=C)C)OC(=O)CC(=O)O)C)C |
| InChI | InChI=1S/C23H36O5/c1-7-21(4)12-9-16-22(5)11-8-10-20(2,3)19(22)15(14-23(16,6)28-21)27-18(26)13-17(24)25/h7,15-16,19H,1,8-14H2,2-6H3,(H,24,25) |
| InChI Key | JZRGFUZJIZSKTF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O5 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 3-[(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-yl)oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/22867430-86f9-11ee-bec8-e514baf45b0c.jpg "2D Structure of 3-[(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-yl)oxy]-3-oxopropanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.59% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.32% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.91% | 97.93% |
| CHEMBL5028 | O14672 | ADAM10 | 85.28% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.19% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.97% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 83.41% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.10% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.99% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.62% | 82.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.50% | 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.
| Stemodia foliosa |
| Stemodia trifoliata |
| PubChem | 74376578 |
| LOTUS | LTS0041712 |
| wikiData | Q104170034 |