(1R,3S,6S,11R,12R,15R,16S,19S,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.8.1.01,15.03,12.06,11.016,21]tetracosan-8-one
| Internal ID | 36d171f4-503b-48c7-a246-3ecdab5d18ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3S,6S,11R,12R,15R,16S,19S,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.8.1.01,15.03,12.06,11.016,21]tetracosan-8-one |
| SMILES (Canonical) | CC1(C2CCC34CC5(CCC6C(C(=O)CCC6(C5CCC3(C2(CCC1OC)C)O4)C)(C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@@]([C@@H]1CC[C@@]45[C@]6(CC[C@@H](C([C@@H]6CC[C@]4(C2)O5)(C)C)OC)C)(CCC(=O)C3(C)C)C |
| InChI | InChI=1S/C31H50O3/c1-25(2)20-9-14-27(5)19-30-17-10-21-26(3,4)24(33-8)13-16-29(21,7)31(30,34-30)18-11-22(27)28(20,6)15-12-23(25)32/h20-22,24H,9-19H2,1-8H3/t20-,21+,22-,24+,27+,28+,29+,30-,31-/m1/s1 |
| InChI Key | ASUNVHRUJYSWCX-AXDYEKDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O3 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (1R,3S,6S,11R,12R,15R,16S,19S,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.8.1.01,15.03,12.06,11.016,21]tetracosan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/eb260d50-8466-11ee-8f14-e503ed7a58d6.jpg "2D Structure of (1R,3S,6S,11R,12R,15R,16S,19S,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.8.1.01,15.03,12.06,11.016,21]tetracosan-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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.70% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.46% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.19% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.18% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.50% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.26% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.75% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.40% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.93% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.43% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.93% | 97.14% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.12% | 91.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.58% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
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 | 163067968 |
| LOTUS | LTS0261850 |
| wikiData | Q104918073 |