2-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
| Internal ID | 772bce77-a0c5-40e3-b1ca-eb56df0e3a82 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate |
| SMILES (Canonical) | CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2O)(C)C)C)O |
| SMILES (Isomeric) | CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O |
| InChI | InChI=1S/C22H30O6/c1-11(10-28-12(2)23)15-18(25)16-13(24)9-14-21(3,4)7-6-8-22(14,5)17(16)20(27)19(15)26/h11,13-14,24-25H,6-10H2,1-5H3/t11?,13-,14+,22+/m1/s1 |
| InChI Key | LJLLLZFYWYUZTM-BRAKAQDISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 2-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3ae76ed0-86a5-11ee-8ffc-399dc617daea.jpg "2D Structure of 2-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.15% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.98% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.87% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.07% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.99% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.92% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.16% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.81% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.76% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.70% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.70% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.64% | 96.90% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.49% | 89.50% |
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.
| Isodon serra |
| PubChem | 10318235 |
| LOTUS | LTS0138792 |
| wikiData | Q105152644 |