(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(4E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
| Internal ID | 0fe14559-938e-466d-b9da-3cd8636358cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(4E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid |
| SMILES (Canonical) | CC(=CC=CC(C)(C)O)C=CC(=O)C(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C(=O)O)O)C)C)C |
| SMILES (Isomeric) | CC(=CC=CC(C)(C)O)/C=C/C(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)O)C)C)/C |
| InChI | InChI=1S/C30H42O6/c1-18(9-8-14-27(3,4)36)10-11-20(31)19(2)25-21(32)17-23-28(5)16-13-24(33)30(7,26(34)35)22(28)12-15-29(23,25)6/h8-11,14,22-24,33,36H,12-13,15-17H2,1-7H3,(H,34,35)/b11-10+,14-8?,18-9?,25-19+/t22-,23+,24-,28+,29+,30-/m1/s1 |
| InChI Key | YNABNRDQOVXCGQ-AYXAARIBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O6 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(4E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b8192cc0-855a-11ee-ac2d-57cf71f7cb15.jpg "2D Structure of (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(4E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.59% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.44% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.64% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.92% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.53% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.06% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.69% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.96% | 92.97% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.94% | 98.10% |
| CHEMBL5028 | O14672 | ADAM10 | 81.56% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.21% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.90% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.63% | 97.25% |
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 | 163016955 |
| LOTUS | LTS0072332 |
| wikiData | Q105350828 |