(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-benzoyloxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 8e4b393e-25d6-4d08-80f9-a7466bc635ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-benzoyloxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC23C(CC(C(C2OC(=O)C)OC(=O)C4=CC=CC=C4)(C)C)C5=CCC6C7(CCC(C(C7CCC6(C5(CC3O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@]23[C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC([C@H]([C@@H]3OC(=O)C)OC(=O)C1=CC=CC=C1)(C)C)C)O)O)O)O |
| InChI | InChI=1S/C62H92O26/c1-26-37(67)40(70)43(73)54(81-26)80-25-62-30(21-57(3,4)49(50(62)82-27(2)64)88-52(78)28-13-11-10-12-14-28)29-15-16-34-59(7)19-18-36(58(5,6)33(59)17-20-60(34,8)61(29,9)22-35(62)66)84-56-48(87-55-44(74)41(71)39(69)32(23-63)83-55)46(45(75)47(86-56)51(76)77)85-53-42(72)38(68)31(65)24-79-53/h10-15,26,30-50,53-56,63,65-75H,16-25H2,1-9H3,(H,76,77)/t26-,30-,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,53-,54+,55-,56+,59-,60+,61+,62-/m0/s1 |
| InChI Key | XTQQXEYFRRCXGC-NTVWEROXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H92O26 |
| Molecular Weight | 1253.40 g/mol |
| Exact Mass | 1252.58768304 g/mol |
| Topological Polar Surface Area (TPSA) | 407.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-benzoyloxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1f97e290-857d-11ee-aa7f-25f7e715f365.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-benzoyloxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid")
| 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 | 98.62% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.15% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.84% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 93.56% | 89.44% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 91.68% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.67% | 87.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.65% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.62% | 95.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.02% | 89.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.85% | 91.07% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.44% | 91.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.33% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.84% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.43% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.17% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.12% | 81.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.05% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.09% | 100.00% |
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.
| Petersianthus macrocarpus |
| PubChem | 163002188 |
| LOTUS | LTS0059051 |
| wikiData | Q105341781 |