[2-[3-Acetyloxy-2-[[3,17-dihydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate
| Internal ID | 55f39fb3-c904-4eec-bef8-003911c387e5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [2-[3-acetyloxy-2-[[3,17-dihydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)C7=CC(=C(C=C7)OC)OC)OC(=O)C)O |
| SMILES (Isomeric) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)C7=CC(=C(C=C7)OC)OC)OC(=O)C)O |
| InChI | InChI=1S/C48H70O16/c1-24(2)9-13-33(51)25(3)48(56)38(21-32-30-12-11-28-20-29(50)15-17-46(28,5)31(30)16-18-47(32,48)6)62-45-42(61-26(4)49)40(35(53)23-60-45)64-44-41(39(54)34(52)22-59-44)63-43(55)27-10-14-36(57-7)37(19-27)58-8/h10-11,14,19,24-25,29-32,34-35,38-42,44-45,50,52-54,56H,9,12-13,15-18,20-23H2,1-8H3 |
| InChI Key | KQJXNSWVFJLYMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H70O16 |
| Molecular Weight | 903.10 g/mol |
| Exact Mass | 902.46638614 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [2-[3-Acetyloxy-2-[[3,17-dihydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1aae42b0-87d7-11ee-9a25-574b3369aaae.jpg "2D Structure of [2-[3-Acetyloxy-2-[[3,17-dihydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate")
| 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 | 99.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.05% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.30% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.68% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.27% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.63% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.59% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.37% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.94% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.87% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.74% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.62% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.10% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.25% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.09% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.90% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.88% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.48% | 82.69% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.80% | 95.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.69% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.50% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.79% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.52% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.14% | 95.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.44% | 93.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.35% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.33% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.13% | 93.99% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.58% | 89.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.57% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.09% | 95.56% |
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.
| Ornithogalum saundersiae |
| PubChem | 85043623 |
| LOTUS | LTS0205424 |
| wikiData | Q105144592 |