(2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | 7db0d03f-f080-407d-a9f5-f46580910f8e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C |
| InChI | InChI=1S/C30H46O5/c1-18(2)22-8-9-25-24(28(22,5)13-12-26(32)33)11-15-29(6)23(10-14-30(25,29)7)19(3)16-21(31)17-20(4)27(34)35/h9,19-20,22-24H,1,8,10-17H2,2-7H3,(H,32,33)(H,34,35)/t19-,20-,22+,23-,24-,28+,29-,30+/m1/s1 |
| InChI Key | VNTNAZOWHUDJEO-GUGKPHJQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of (2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2e4f99a0-85bc-11ee-8559-29a17c994c68.jpg "2D Structure of (2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxoheptanoic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.85% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.43% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.40% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.34% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.91% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.37% | 93.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 91.16% | 92.26% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.56% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.92% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.00% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.94% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.71% | 90.71% |
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 alba |
| Abies sachalinensis |
| PubChem | 11762658 |
| LOTUS | LTS0242692 |
| wikiData | Q105289922 |