(1R,2R,3R,5R,7S,12R,13S,16R,17S,18R)-2,17-dihydroxy-18-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-12,16-dimethyl-6-oxahexacyclo[15.2.1.02,16.03,13.05,7.07,12]icos-9-en-11-one
| Internal ID | a114fb62-6098-45d7-bebb-d277b028c79d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > 5,6-epoxysteroids |
| IUPAC Name | (1R,2R,3R,5R,7S,12R,13S,16R,17S,18R)-2,17-dihydroxy-18-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-12,16-dimethyl-6-oxahexacyclo[15.2.1.02,16.03,13.05,7.07,12]icos-9-en-11-one |
| SMILES (Canonical) | CC12CCC3C(C1(C4CC(C2(C4)O)C5CC6(C(O6)(C(O5)O)C)C)O)CC7C8(C3(C(=O)C=CC8)C)O7 |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@]1([C@@H]4C[C@@H]([C@]2(C4)O)[C@H]5C[C@]6([C@](O6)([C@@H](O5)O)C)C)O)C[C@@H]7[C@]8([C@@]3(C(=O)C=CC8)C)O7 |
| InChI | InChI=1S/C28H38O7/c1-22-9-7-15-16(11-20-27(34-20)8-5-6-19(29)24(15,27)3)28(22,32)14-10-17(26(22,31)12-14)18-13-23(2)25(4,35-23)21(30)33-18/h5-6,14-18,20-21,30-32H,7-13H2,1-4H3/t14-,15+,16-,17-,18-,20-,21-,22-,23+,24+,25-,26+,27-,28-/m1/s1 |
| InChI Key | XDYBKJKGWNALFI-MRJSIQJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3R,5R,7S,12R,13S,16R,17S,18R)-2,17-dihydroxy-18-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-12,16-dimethyl-6-oxahexacyclo[15.2.1.02,16.03,13.05,7.07,12]icos-9-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/88f8ce80-868a-11ee-8ef8-d16f5b717e68.jpg "2D Structure of (1R,2R,3R,5R,7S,12R,13S,16R,17S,18R)-2,17-dihydroxy-18-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-12,16-dimethyl-6-oxahexacyclo[15.2.1.02,16.03,13.05,7.07,12]icos-9-en-11-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.81% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.75% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.04% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.65% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.15% | 90.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.99% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.75% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.72% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.50% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.40% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.34% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.61% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.22% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.81% | 96.77% |
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.
| Jaborosa bergii |
| PubChem | 163049041 |
| LOTUS | LTS0137271 |
| wikiData | Q105326138 |