11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-1,2,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-3h-cyclohepta[1,2-a:5,4-a']dinaphthalen-3-one
| Internal ID | 3ce1bdb5-8dc0-4dd3-a86f-f1ca61744a63 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-one |
| SMILES (Canonical) | CC1(C2CCC3(CC4=CCC5C(C(=O)CCC5(C4CCC3C2(CCC1OC)C)C)(C)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(CC4=CCC5C(C(=O)CCC5(C4CCC3C2(CCC1OC)C)C)(C)C)C)C |
| InChI | InChI=1S/C31H50O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h9,21-24,26H,10-19H2,1-8H3 |
| InChI Key | DJDONKFPLSVJGI-UHFFFAOYSA-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 | 7.80 |
| 11-methoxy-4,4,7a,10,10,13a,15b-heptamethyl-1,2,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-3h-cyclohepta[1,2-a:5,4-a']dinaphthalen-3-one |
| NSC129993 |
| 3604-93-1 |
| DTXSID50941772 |
| NSC129991 |
| NSC-129991 |
| NSC-129993 |
![2D Structure of 11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-1,2,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-3h-cyclohepta[1,2-a:5,4-a']dinaphthalen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/63b3dd50-86a2-11ee-a79c-9dd76b8f253f.jpg "2D Structure of 11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-1,2,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-3h-cyclohepta[1,2-a:5,4-a']dinaphthalen-3-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 | 97.71% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.82% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.56% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.62% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.80% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.05% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.53% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.31% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.26% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.01% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.44% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.40% | 98.95% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.91% | 88.84% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.64% | 93.99% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.57% | 96.38% |
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 |
| Picea obovata |
| Picea sitchensis |
| Pinus armandii |
| Pinus luchuensis |
| Pinus radiata |
| PubChem | 279466 |
| LOTUS | LTS0042057 |
| wikiData | Q82918679 |