(Z,6R)-6-[(3R,3aR,6S,7S,9aR,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
| Internal ID | e981bbb5-94ed-4e00-ac04-2cba6a423ac4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,6R)-6-[(3R,3aR,6S,7S,9aR,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@@H]2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C |
| InChI | InChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23-,25+,28+,29-,30+/m1/s1 |
| InChI Key | JGNPDWQZTUZFHK-FSPZHSNCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of (Z,6R)-6-[(3R,3aR,6S,7S,9aR,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a261a3f0-85ba-11ee-bdb4-312106dbca07.jpg "2D Structure of (Z,6R)-6-[(3R,3aR,6S,7S,9aR,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic 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 | 97.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.68% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.17% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.21% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.17% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.04% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.78% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.13% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.20% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.57% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.42% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.03% | 96.00% |
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.
| Celastrus flagellaris |
| Schisandra propinqua |
| PubChem | 124519227 |
| LOTUS | LTS0057109 |
| wikiData | Q105127567 |