(4aR)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]peroxy]-10-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
| Internal ID | 2038ce5e-28a6-41d5-8ad7-e4c1cc81b5f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aR)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]peroxy]-10-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one |
| SMILES (Canonical) | CC(C)C1=C(C=C2C(=C1)C(CC3C2(CCCC3(C)C)C)OOC4=C(C=C5C(=C4)C6(CCCC(C6=C(C5=O)O)(C)C)C)C(C)C)O |
| SMILES (Isomeric) | CC(C)C1=C(C=C2C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)OOC4=C(C=C5C(=C4)[C@]6(CCCC(C6=C(C5=O)O)(C)C)C)C(C)C)O |
| InChI | InChI=1S/C40H54O5/c1-22(2)24-17-26-28(19-30(24)41)39(9)15-11-13-37(5,6)33(39)21-32(26)45-44-31-20-29-27(18-25(31)23(3)4)34(42)35(43)36-38(7,8)14-12-16-40(29,36)10/h17-20,22-23,32-33,41,43H,11-16,21H2,1-10H3/t32-,33-,39+,40+/m0/s1 |
| InChI Key | YWBKKENLEYFYSE-FONAMCPPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O5 |
| Molecular Weight | 614.90 g/mol |
| Exact Mass | 614.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 11.50 |
| There are no found synonyms. |
![2D Structure of (4aR)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]peroxy]-10-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/98a256e0-84f9-11ee-9776-3f3e1e880eeb.jpg "2D Structure of (4aR)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]peroxy]-10-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.69% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.50% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.85% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.48% | 95.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.70% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.46% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.24% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.55% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.96% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.42% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.37% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.69% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.93% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.82% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.71% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.08% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.42% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.24% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.51% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.42% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.00% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.48% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.04% | 89.62% |
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.
| Chamaecyparis obtusa |
| PubChem | 12047376 |
| LOTUS | LTS0193266 |
| wikiData | Q105366404 |