(1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 20a29657-e4fc-42f3-ab39-090b5852a636 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC(=CCO)CCC1C(=C)C(C(C2C1(CCCC2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3)OC(=O)C |
| SMILES (Isomeric) | C/C(=C\CO)/CC[C@@H]1C(=C)[C@@H]([C@H]([C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3)OC(=O)C |
| InChI | InChI=1S/C29H38O7/c1-18(14-17-30)12-13-22-19(2)23(35-20(3)31)24(36-26(32)21-10-7-6-8-11-21)25-28(22,4)15-9-16-29(25,5)27(33)34/h6-8,10-11,14,22-25,30H,2,9,12-13,15-17H2,1,3-5H3,(H,33,34)/b18-14+/t22-,23+,24-,25-,28-,29+/m1/s1 |
| InChI Key | GIZWHSIXXJICSK-NFSQIVDPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H38O7 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.10 |
| BDBM50046954 |
![2D Structure of (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/41588120-8631-11ee-a8e8-9b5cc9a1645a.jpg "2D Structure of (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.31% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.51% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.74% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.11% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.70% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.22% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.46% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.61% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.83% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.07% | 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.
| Scoparia dulcis |
| PubChem | 118707630 |
| LOTUS | LTS0094994 |
| wikiData | Q105009301 |