3-[(3S,3aR,5aR,6S,7R,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | 9a1014af-129b-49e9-8b65-7dc65cfbfd2e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 3-[(3S,3aR,5aR,6S,7R,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C |
| SMILES (Isomeric) | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C |
| InChI | InChI=1S/C30H50O3/c1-20(2)10-9-16-30(8,33)24-14-18-28(6)23(24)11-12-25-27(5,17-15-26(31)32)22(21(3)4)13-19-29(25,28)7/h10,22-25,33H,3,9,11-19H2,1-2,4-8H3,(H,31,32)/t22-,23-,24+,25-,27+,28-,29-,30+/m1/s1 |
| InChI Key | SITSHJMXTJRDSK-CWLFXUQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 8.60 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,3aR,5aR,6S,7R,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5070bf30-82b7-11ee-86e3-89bed3ece420.jpg "2D Structure of 3-[(3S,3aR,5aR,6S,7R,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.94% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.15% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.92% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.03% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.85% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.54% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.39% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.29% | 97.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.92% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.25% | 97.09% |
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.
| Quercus robur |
| PubChem | 162903148 |
| LOTUS | LTS0271292 |
| wikiData | Q105254029 |