2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-8,9-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aalpha,9beta,10alpha,10abeta)]-
| Internal ID | 44d34519-74cd-45ea-94aa-17a009ea05e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,8S,9S,10S)-3,4-dihydroxy-6,8-dimethoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-15-one |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C(=C1O)O)C34CCCC(C3C(C2OC)OC4=O)(C)C)OC |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C(=C1O)O)[C@@]34CCCC([C@@H]3[C@@H]([C@H]2OC)OC4=O)(C)C)OC |
| InChI | InChI=1S/C22H30O6/c1-10(2)11-14(23)15(24)13-12(16(11)26-5)17(27-6)18-19-21(3,4)8-7-9-22(13,19)20(25)28-18/h10,17-19,23-24H,7-9H2,1-6H3/t17-,18+,19-,22-/m0/s1 |
| InChI Key | DHNUPRDARUHAJK-WEMPKCCASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.90 |
| 197649-68-6 |
| 2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-8,9-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aalpha,9beta,10alpha,10abeta)]- |
![2D Structure of 2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-8,9-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aalpha,9beta,10alpha,10abeta)]-](https://plantaedb.com/storage/docs/compounds/2023/11/466e3a70-85e3-11ee-8084-5153fd335999.jpg "2D Structure of 2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-8,9-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aalpha,9beta,10alpha,10abeta)]-")
| 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 | 97.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.92% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.36% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.14% | 96.77% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 91.71% | 95.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.42% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.07% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.43% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.23% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.99% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.55% | 96.38% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.43% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.31% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.13% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.08% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.57% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.90% | 94.00% |
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.
| Rosmarinus officinalis |
| PubChem | 95224642 |
| LOTUS | LTS0156807 |
| wikiData | Q104980498 |