[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(8S,9R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,9,13,14-tetramethyl-11-oxo-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
| Internal ID | 04f17fac-b831-4669-98b7-f6ca7abbe6ce |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 11-oxosteroids |
| IUPAC Name | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(8S,9R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,9,13,14-tetramethyl-11-oxo-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42O8/c1-16-18-9-10-22-28(5)14-21(34)26(31(8,38)23(35)11-12-27(3,4)39-17(2)32)29(28,6)15-24(36)30(22,7)19(18)13-20(33)25(16)37/h11-13,21-22,26,33-34,37-38H,9-10,14-15H2,1-8H3/b12-11+/t21-,22+,26+,28+,29-,30+,31+/m1/s1 |
| InChI Key | ZFESOUVADFTZGE-GZKAAIAESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H42O8 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(8S,9R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,9,13,14-tetramethyl-11-oxo-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ed38b1a0-85cc-11ee-90f7-49368daed510.jpg "2D Structure of [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(8S,9R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,9,13,14-tetramethyl-11-oxo-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate")
| 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 | 99.68% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 97.13% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.91% | 91.49% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.54% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.39% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.83% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.46% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.51% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.88% | 96.39% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.34% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.46% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.37% | 96.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.28% | 91.03% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.08% | 91.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.86% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.78% | 85.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.55% | 93.40% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.85% | 80.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.54% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.37% | 91.19% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.61% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.38% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.00% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.16% | 99.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.99% | 95.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.82% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.65% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.60% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.95% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.20% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.05% | 97.25% |
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.
| Fevillea cordifolia |
| Phaleria macrocarpa |
| PubChem | 13819212 |
| LOTUS | LTS0177052 |
| wikiData | Q105374074 |