(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
| Internal ID | f0ef8b6f-e11f-49a5-a11c-14c4f2ae3767 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O5/c1-19(2)22-11-12-25-24(29(22,6)16-15-26(32)33)14-18-30(7)23(13-17-31(25,30)8)21(27(34)35)10-9-20(3)28(4,5)36/h12,14,21-23,36H,1,3,9-11,13,15-18H2,2,4-8H3,(H,32,33)(H,34,35)/t21-,22+,23-,29+,30-,31+/m1/s1 |
| InChI Key | HHZQHKPGFJOQSU-FTCJILOVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 6.30 |
| CHEMBL1078371 |
![2D Structure of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/76afd610-86c2-11ee-a03b-71e29936f7c7.jpg "2D Structure of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.75% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.59% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.90% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.87% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.29% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.03% | 96.61% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.92% | 92.26% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.06% | 90.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.72% | 94.97% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.09% | 95.50% |
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.
| There are no matching plants. |
| PubChem | 46882759 |
| LOTUS | LTS0067187 |
| wikiData | Q105028703 |