3-[3-(1-Methoxy-6-methyl-1,4-dioxohept-5-en-2-yl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | 18b4f503-2168-47cf-957b-bebfc553519e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[3-(1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC(=CC(=O)CC(C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C)C(=O)OC)C |
| SMILES (Isomeric) | CC(=CC(=O)CC(C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C)C(=O)OC)C |
| InChI | InChI=1S/C31H46O5/c1-19(2)17-21(32)18-22(28(35)36-8)24-11-15-31(7)26-10-9-23(20(3)4)29(5,14-13-27(33)34)25(26)12-16-30(24,31)6/h10,17,22-25H,3,9,11-16,18H2,1-2,4-8H3,(H,33,34) |
| InChI Key | DAQCFFGRXTVWBG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of 3-[3-(1-Methoxy-6-methyl-1,4-dioxohept-5-en-2-yl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/801de660-861b-11ee-8db2-45f6227dfe99.jpg "2D Structure of 3-[3-(1-Methoxy-6-methyl-1,4-dioxohept-5-en-2-yl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic 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 | 99.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.33% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.06% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 86.39% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.20% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.77% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.86% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.82% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.86% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.60% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.57% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.46% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.44% | 96.95% |
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.
| Entandrophragma angolense |
| PubChem | 162983294 |
| LOTUS | LTS0216287 |
| wikiData | Q104973858 |