(3S,6S,11R,12R,16S,19S,21R)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one
| Internal ID | 2add40a6-74b6-46cb-9e6f-6cdd66bed010 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,6S,11R,12R,16S,19S,21R)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one |
| SMILES (Canonical) | CC1(C2CCC3=C(C2(CCC1OC)C)CCC4C(C3)(CCC5C4(CCC(=O)C5(C)C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@@]([C@@H]1CCC4=C(C2)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)(CCC(=O)C3(C)C)C |
| InChI | InChI=1S/C31H50O2/c1-27(2)23-13-16-29(5)19-20-9-11-22-28(3,4)26(33-8)15-18-30(22,6)21(20)10-12-24(29)31(23,7)17-14-25(27)32/h22-24,26H,9-19H2,1-8H3/t22-,23+,24+,26-,29-,30+,31-/m0/s1 |
| InChI Key | KLHCNYCAHCOQFG-VSZZWVGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O2 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (3S,6S,11R,12R,16S,19S,21R)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/93359b10-86a9-11ee-8f77-f3a4092d2f1f.jpg "2D Structure of (3S,6S,11R,12R,16S,19S,21R)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.06% | 96.09% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 90.13% | 91.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.81% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.24% | 97.05% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.32% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.29% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.89% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 85.19% | 96.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.64% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.39% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.11% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.99% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.58% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.31% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.21% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.42% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.81% | 96.43% |
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.
| Picea jezoensis |
| PubChem | 163022927 |
| LOTUS | LTS0026247 |
| wikiData | Q105142620 |