4'-O-Acetyl-akebia saponin D
| Internal ID | b046dcb2-229e-445e-92ab-427d989d1d71 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-(5-acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC(=O)OC1COC(C(C1O)O)OC2CCC3(C(C2(C)CO)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC(=O)OC1COC(C(C1O)O)OC2CCC3(C(C2(C)CO)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C |
| InChI | InChI=1S/C49H78O19/c1-23(52)64-27-20-63-41(37(58)34(27)55)67-31-11-12-45(4)29(46(31,5)22-51)10-13-48(7)30(45)9-8-24-25-18-44(2,3)14-16-49(25,17-15-47(24,48)6)43(61)68-42-39(60)36(57)33(54)28(66-42)21-62-40-38(59)35(56)32(53)26(19-50)65-40/h8,25-42,50-51,53-60H,9-22H2,1-7H3 |
| InChI Key | PTXSSSQCWMXORJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H78O19 |
| Molecular Weight | 971.10 g/mol |
| Exact Mass | 970.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 301.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
| 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 | 98.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.65% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.72% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.77% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.05% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.88% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.78% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.59% | 97.36% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.13% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.02% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.33% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.25% | 89.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.00% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.65% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.00% | 94.00% |
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.
| Dipsacus inermis |
| PubChem | 73156991 |
| LOTUS | LTS0236840 |
| wikiData | Q105214965 |