[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-3',4',5',10,11,17',18',19'-octahydroxy-1,2,6a,6b,12a-pentamethyl-8',14'-dioxospiro[2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-9,11'-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene]-4a-carboxylate
| Internal ID | 12091342-569d-4853-8689-f2f056e4bfe9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-3',4',5',10,11,17',18',19'-octahydroxy-1,2,6a,6b,12a-pentamethyl-8',14'-dioxospiro[2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-9,11'-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene]-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C56COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC6)O)O)O)O)O)O)O)O)C)C)C2C1C)C)C(=O)OC9C(C(C(C(O9)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C56COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC6)O)O)O)O)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
| InChI | InChI=1S/C57H68O23/c1-22-8-11-56(52(75)80-51-45(70)46(42(67)33(19-58)78-51)79-48(72)24-14-28(59)39(64)29(60)15-24)13-12-54(4)27(38(56)23(22)2)6-7-34-53(3)18-32(63)47(71)57(35(53)9-10-55(34,54)5)20-76-49(73)25-16-30(61)40(65)43(68)36(25)37-26(50(74)77-21-57)17-31(62)41(66)44(37)69/h6,14-17,22-23,32-35,38,42,45-47,51,58-71H,7-13,18-21H2,1-5H3/t22-,23+,32-,33-,34-,35-,38+,42-,45-,46+,47+,51+,53-,54-,55-,56+/m1/s1 |
| InChI Key | FFGNIMCPZILRDL-KLOYGGQYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H68O23 |
| Molecular Weight | 1121.10 g/mol |
| Exact Mass | 1120.41513841 g/mol |
| Topological Polar Surface Area (TPSA) | 398.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-3',4',5',10,11,17',18',19'-octahydroxy-1,2,6a,6b,12a-pentamethyl-8',14'-dioxospiro[2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-9,11'-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene]-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/de1915f0-8730-11ee-b375-a51b54afa7e9.jpg "2D Structure of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-3',4',5',10,11,17',18',19'-octahydroxy-1,2,6a,6b,12a-pentamethyl-8',14'-dioxospiro[2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-9,11'-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene]-4a-carboxylate")
| 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 | 99.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 97.47% | 96.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.92% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.92% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.46% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.07% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.03% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.44% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.60% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.60% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.53% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.50% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.09% | 89.34% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.04% | 83.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.55% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.58% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.93% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.78% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.07% | 91.19% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.64% | 93.18% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.39% | 96.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.28% | 97.36% |
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.
| Castanopsis cuspidata |
| PubChem | 163189714 |
| LOTUS | LTS0082586 |
| wikiData | Q104994445 |