9-Methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
| Internal ID | a65abe4a-aa57-4cbc-af69-5bc19e224bd4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC)C)C |
| InChI | InChI=1S/C31H52O/c1-20(2)21-12-15-28(5)18-19-30(7)22(26(21)28)10-11-24-29(6)16-14-25(32-9)27(3,4)23(29)13-17-31(24,30)8/h21-26H,1,10-19H2,2-9H3 |
| InChI Key | KZKFBEQAUKRRAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 10.40 |
| There are no found synonyms. |
![2D Structure of 9-Methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene](https://plantaedb.com/storage/docs/compounds/2023/11/984e0380-855f-11ee-8361-57c121561449.jpg "2D Structure of 9-Methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene")
| 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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.88% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.64% | 97.93% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.71% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.92% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.58% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.51% | 82.69% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.43% | 98.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.36% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 84.78% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.33% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.30% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.88% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.19% | 91.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.01% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.77% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.75% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.67% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.49% | 96.61% |
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.
| Cocos nucifera |
| PubChem | 73189503 |
| LOTUS | LTS0078576 |
| wikiData | Q105148302 |