[(3S,5S,6R,8S,9R,10S,12R,13S,14R,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
| Internal ID | 06fc8307-afe4-4577-a021-4213fb1ced0a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | [(3S,5S,6R,8S,9R,10S,12R,13S,14R,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O12/c1-16-26(37)28(41-5)27(38)29(43-16)45-19-8-10-30(3)21(12-19)22(44-17(2)34)14-32(39)23(30)13-24(35)31(4)20(9-11-33(31,32)40)18-6-7-25(36)42-15-18/h6-7,15-16,19-24,26-29,35,37-40H,8-14H2,1-5H3/t16-,19-,20+,21+,22+,23+,24+,26-,27-,28+,29-,30-,31-,32-,33+/m0/s1 |
| InChI Key | WSIVNZSEFSQDIX-NXBFQAMYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H48O12 |
| Molecular Weight | 636.70 g/mol |
| Exact Mass | 636.31457696 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6R,8S,9R,10S,12R,13S,14R,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3d1086b0-862a-11ee-bf34-3359e3f8a257.jpg "2D Structure of [(3S,5S,6R,8S,9R,10S,12R,13S,14R,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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 | 98.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.95% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.05% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.93% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.95% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.20% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.30% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.00% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.40% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.80% | 89.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.74% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.72% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.59% | 99.23% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.80% | 85.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.12% | 97.36% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.34% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.60% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.42% | 97.28% |
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.
| Drimia maritima |
| PubChem | 162874164 |
| LOTUS | LTS0071593 |
| wikiData | Q105311884 |