4-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxypentanoic acid
| Internal ID | bef3ed29-9014-466f-a8f3-b703c59c82a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxypentanoic acid |
| SMILES (Canonical) | CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(CCC(=O)C3(C)C)C)C4(C1(C(CC4=O)C(C)(CCC(=O)O)O)C)C |
| SMILES (Isomeric) | CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(CCC(=O)C3(C)C)C)C4(C1(C(CC4=O)C(C)(CCC(=O)O)O)C)C |
| InChI | InChI=1S/C29H38O9/c1-14(30)38-24-23(36)22-21(15(31)12-16-25(2,3)18(32)8-10-26(16,22)4)29(7)19(33)13-17(28(24,29)6)27(5,37)11-9-20(34)35/h16-17,24,37H,8-13H2,1-7H3,(H,34,35) |
| InChI Key | QVBJFSJKFHBAPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O9 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of 4-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9c89f270-8686-11ee-895f-b9f5a12284a8.jpg "2D Structure of 4-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxypentanoic 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 | 97.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.30% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.80% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.82% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.76% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.62% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.94% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.27% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.94% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.50% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.07% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.96% | 97.05% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.66% | 92.68% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.32% | 95.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.25% | 99.17% |
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.
| There are no matching plants. |
| PubChem | 72749069 |
| LOTUS | LTS0129996 |
| wikiData | Q105228542 |