[(3S,4aS,6aR,6aS,6bS,8aR,12aR,14aR,14bS)-6a-hydroxy-6a,6b,8a,11,11,14b-hexamethyl-13-oxo-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
| Internal ID | 015dae39-fbac-47b2-a7de-90774b59a8f8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(3S,4aS,6aR,6aS,6bS,8aR,12aR,14aR,14bS)-6a-hydroxy-6a,6b,8a,11,11,14b-hexamethyl-13-oxo-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1)CCC3(C2CC(=O)C4(C3(CCC5(C4CC(CC5)(C)C)C)C)O)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@]3([C@@H]2CC(=O)[C@]4([C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)O)C)C |
| InChI | InChI=1S/C30H48O4/c1-19(31)34-21-9-10-27(5)20(16-21)8-11-28(6)22(27)17-24(32)30(33)23-18-25(2,3)12-13-26(23,4)14-15-29(28,30)7/h20-23,33H,8-18H2,1-7H3/t20-,21-,22+,23+,26+,27-,28+,29-,30+/m0/s1 |
| InChI Key | ZKCFOWSKWZECBK-PFZIHVEJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(3S,4aS,6aR,6aS,6bS,8aR,12aR,14aR,14bS)-6a-hydroxy-6a,6b,8a,11,11,14b-hexamethyl-13-oxo-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2f8cefd0-8448-11ee-aa0c-83af98866e79.jpg "2D Structure of [(3S,4aS,6aR,6aS,6bS,8aR,12aR,14aR,14bS)-6a-hydroxy-6a,6b,8a,11,11,14b-hexamethyl-13-oxo-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 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 | 97.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.67% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.24% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.88% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.89% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.33% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.67% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.76% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.71% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.43% | 94.75% |
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.
| Rubia yunnanensis |
| PubChem | 163083433 |
| LOTUS | LTS0170158 |
| wikiData | Q105378361 |