(3R,3aR,5aS,6S,7S,9aR,9bS)-3-[(2R,5R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-3a,9b-dimethyl-7-prop-1-en-2-ylspiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one
| Internal ID | 7549f216-60e7-4f58-a40a-91844a6625d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,3aR,5aS,6S,7S,9aR,9bS)-3-[(2R,5R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-3a,9b-dimethyl-7-prop-1-en-2-ylspiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one |
| SMILES (Canonical) | CCC(C)(CCC(C)C1CCC2(C1(CCC3C2CCC(C34CCC(=O)O4)C(=C)C)C)C)C(=C)C |
| SMILES (Isomeric) | CC[C@](C)(CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@H]([C@]34CCC(=O)O4)C(=C)C)C)C)C(=C)C |
| InChI | InChI=1S/C32H52O2/c1-10-29(7,22(4)5)17-13-23(6)25-14-18-31(9)26-12-11-24(21(2)3)32(20-16-28(33)34-32)27(26)15-19-30(25,31)8/h23-27H,2,4,10-20H2,1,3,5-9H3/t23-,24+,25-,26-,27+,29-,30-,31+,32-/m1/s1 |
| InChI Key | IRWCFWQGEMPVOL-ASQLZVOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.90 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aS,6S,7S,9aR,9bS)-3-[(2R,5R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-3a,9b-dimethyl-7-prop-1-en-2-ylspiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/17f16d40-8633-11ee-a621-fd79e4ae8b43.jpg "2D Structure of (3R,3aR,5aS,6S,7S,9aR,9bS)-3-[(2R,5R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-3a,9b-dimethyl-7-prop-1-en-2-ylspiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one")
| 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 | 98.96% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.49% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.11% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.32% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.27% | 98.03% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.79% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.39% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.66% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.53% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.09% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.44% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.41% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.47% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.33% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.27% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.25% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.42% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.89% | 93.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.84% | 94.78% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.81% | 98.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.44% | 97.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.09% | 89.34% |
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.
| Sabal palmetto |
| PubChem | 162951094 |
| LOTUS | LTS0079329 |
| wikiData | Q105119255 |