[(2R)-2-[(4bS)-4-acetyloxy-1,3,9-trihydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl]propyl] acetate
| Internal ID | d5cdd572-c38a-41a0-8503-cd180d3b0e0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R)-2-[(4bS)-4-acetyloxy-1,3,9-trihydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl]propyl] acetate |
| SMILES (Canonical) | CC(COC(=O)C)C1=C(C2=C(C(=C1O)OC(=O)C)C3(CCCC(C3=C(C2=O)O)(C)C)C)O |
| SMILES (Isomeric) | C[C@@H](COC(=O)C)C1=C(C2=C(C(=C1O)OC(=O)C)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O |
| InChI | InChI=1S/C24H30O8/c1-11(10-31-12(2)25)14-17(27)15-16(21(19(14)29)32-13(3)26)24(6)9-7-8-23(4,5)22(24)20(30)18(15)28/h11,27,29-30H,7-10H2,1-6H3/t11-,24+/m0/s1 |
| InChI Key | KSHBYAFCTIHCOD-APXPCNQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-[(4bS)-4-acetyloxy-1,3,9-trihydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl]propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a4d280b0-83ea-11ee-8d31-399996f44925.jpg "2D Structure of [(2R)-2-[(4bS)-4-acetyloxy-1,3,9-trihydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.15% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.95% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.92% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.63% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.17% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.01% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.89% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.81% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.10% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.97% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.06% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.57% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.40% | 99.15% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.07% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.78% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.15% | 90.71% |
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.
| Plectranthus xanthanthus |
| PubChem | 162953894 |
| LOTUS | LTS0211714 |
| wikiData | Q105145402 |