3-[(3S,3aS,5aR,6S,7S,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | b5c2b1b9-da3d-4620-ab5e-95e57fe678a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(3S,3aS,5aR,6S,7S,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)C)[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/C30H48O2/c1-20(2)10-9-11-22(5)24-14-18-30(8)26-13-12-23(21(3)4)28(6,17-16-27(31)32)25(26)15-19-29(24,30)7/h10,13,22-25H,3,9,11-12,14-19H2,1-2,4-8H3,(H,31,32)/t22-,23-,24-,25-,28-,29-,30+/m0/s1 |
| InChI Key | CZQAPUYFUFOAPL-FOSHRBNYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,3aS,5aR,6S,7S,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/80aa4c20-85ff-11ee-ba83-cb6e19b29211.jpg "2D Structure of 3-[(3S,3aS,5aR,6S,7S,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic 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 | 98.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.79% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.09% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.43% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.36% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.09% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.01% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.75% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.60% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.53% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.28% | 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.
| Entandrophragma delevoyi |
| PubChem | 101677696 |
| LOTUS | LTS0270534 |
| wikiData | Q104972968 |