(1R,5R,7S)-7-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
| Internal ID | fc3c4d7a-03f0-4dff-b285-9584c79bd0b0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1R,5R,7S)-7-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC1(C(=O)OC2CC1(CC2C3(CCC4C3(CCC5C4C=CC6=CC=CC(=O)C56C)C)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2([C@H]4C[C@@]5(C[C@H]4OC(=O)C5(C)C)C)O)C=CC6=CC=CC(=O)[C@]36C |
| InChI | InChI=1S/C29H38O4/c1-25(2)24(31)33-22-16-26(25,3)15-21(22)29(32)14-12-19-18-10-9-17-7-6-8-23(30)28(17,5)20(18)11-13-27(19,29)4/h6-10,18-22,32H,11-16H2,1-5H3/t18-,19-,20-,21-,22+,26+,27-,28-,29+/m0/s1 |
| InChI Key | PUUBDLMPBUSJAL-AGRLPMJTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O4 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (1R,5R,7S)-7-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/765b2c60-870c-11ee-a545-3b0749ac5910.jpg "2D Structure of (1R,5R,7S)-7-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.98% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.51% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.04% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.95% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.48% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.85% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.05% | 92.94% |
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.
| Saracha nigribaccata |
| PubChem | 21125399 |
| LOTUS | LTS0149640 |
| wikiData | Q104402927 |