(2S)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
| Internal ID | 1e49459b-949c-4122-a611-94f11ff28cad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O4/c1-20(2)22(5)10-11-23(29(34)35)25-14-18-32(8)27-13-12-24(21(3)4)30(6,17-16-28(33)36-9)26(27)15-19-31(25,32)7/h13,15,20,23-25H,3,5,10-12,14,16-19H2,1-2,4,6-9H3,(H,34,35)/t23-,24-,25+,30-,31+,32-/m0/s1 |
| InChI Key | BTOTUPNTIAMSIV-KGBPYQJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H48O4 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7d8154f0-8600-11ee-8125-2f6d9e0fe5f4.jpg "2D Structure of (2S)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.33% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.23% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.34% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.92% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.36% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.47% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.52% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.04% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.34% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.81% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.08% | 96.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.23% | 91.79% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.51% | 94.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.75% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.55% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
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 | 163042101 |
| LOTUS | LTS0140709 |
| wikiData | Q104945780 |