(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol
| Internal ID | 3a629bcc-b6e7-4472-81c4-8a5eac82901e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31BrO4/c1-18(17(21)9-22)4-3-12-11(6-18)14(24)5-16-19(12,2)8-15(25)13-7-20(13,16)10-23/h3,11,13-17,22-25H,4-10H2,1-2H3/t11-,13+,14-,15-,16+,17+,18+,19+,20-/m1/s1 |
| InChI Key | WENFBHAAQKXLBV-WNEWSIEESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H31BrO4 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 414.14057 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/496a7ea0-85ea-11ee-badb-51afd0bdb0be.jpg "2D Structure of (1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.89% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.94% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.76% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.16% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.87% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.51% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.44% | 89.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.22% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.48% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.09% | 95.56% |
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.
| There are no matching plants. |
| PubChem | 12967310 |
| LOTUS | LTS0228822 |
| wikiData | Q105303167 |