3-[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Internal ID | 1c011085-4e43-49fe-b5d9-409716d4060f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O |
| InChI | InChI=1S/C36H54O12/c1-18-32(48-33-31(41)30(40)29(39)26(16-37)47-33)25(43-4)15-28(45-18)46-21-7-10-34(2)20(14-21)5-6-24-23(34)8-11-35(3)22(9-12-36(24,35)42)19-13-27(38)44-17-19/h9,13,18,20-21,23-26,28-33,37,39-42H,5-8,10-12,14-17H2,1-4H3 |
| InChI Key | LEFKCHDMZDXSRM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54O12 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.36152715 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 3-[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/341bd6e0-854b-11ee-9a18-db68103d96ea.jpg "2D Structure of 3-[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.45% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.96% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.13% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.51% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.88% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.78% | 96.43% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.69% | 96.21% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.04% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.50% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.98% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.75% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.36% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.56% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.02% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.95% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.40% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.99% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.92% | 97.14% |
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.
| Beaumontia murtonii |
| Cryptostegia grandiflora |
| PubChem | 14630669 |
| LOTUS | LTS0072903 |
| wikiData | Q105150543 |