(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
| Internal ID | 3e64d513-45a5-418b-b451-f0c545671549 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one |
| SMILES (Canonical) | CC1=CCC2C(C(=O)CCC2(C1CCC3C(=C)CCC4C3(CCC(C4(C)C)O)C)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@]3(CC[C@@H](C4(C)C)O)C)(CCC(=O)C2(C)C)C |
| InChI | InChI=1S/C30H48O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-25,31H,1,9,11-18H2,2-8H3/t21-,22-,23-,24-,25-,29-,30-/m0/s1 |
| InChI Key | QYGJEFVSVXOTCM-XOTAGTGESA-N |
| Popularity | 1 reference 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 | 6.90 |
| There are no found synonyms. |
![2D Structure of (4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a72816c0-84cb-11ee-8298-5fd93295d4af.jpg "2D Structure of (4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.72% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.80% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.35% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.72% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.21% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.90% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.15% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.06% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.76% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.77% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.68% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
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 | 162848748 |
| LOTUS | LTS0170871 |
| wikiData | Q105230104 |