(1S,6R,7S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-one
| Internal ID | 18a16248-5a85-45ba-b2ca-f30435d0fd9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,6R,7S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O3/c1-27(2)22-12-15-28(3)18-20-8-10-24-29(4,16-13-25(33)31(24,6)19-32)21(20)9-11-23(28)30(22,5)17-14-26(27)34-7/h8,21-24,26,32H,9-19H2,1-7H3/t21-,22-,23-,24+,26-,28-,29+,30-,31+/m0/s1 |
| InChI Key | BCCNYPRVEOKGIP-JOZDGMMTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H50O3 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of (1S,6R,7S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/81415900-8588-11ee-bb8f-0b9a46741416.jpg "2D Structure of (1S,6R,7S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.97% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.61% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.33% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.57% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.97% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.85% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.28% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.19% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.96% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.22% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.80% | 95.56% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.60% | 85.49% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.45% | 91.96% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.19% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.47% | 82.69% |
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.
| Pinus armandii |
| PubChem | 162989096 |
| LOTUS | LTS0086200 |
| wikiData | Q104923203 |