[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | cec37937-4f50-4e5f-b6fc-c051adc946de |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 9-formyl-10-hydroxy-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) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C |
SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C |
InChI | InChI=1S/C54H86O24/c1-49(2)13-15-54(16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(58)51(4,22-57)29(50)9-12-53(30,52)6)48(70)78-47-42(69)43(77-46-41(68)37(64)33(60)26(19-56)74-46)35(62)28(76-47)21-72-45-40(67)38(65)34(61)27(75-45)20-71-44-39(66)36(63)32(59)25(18-55)73-44/h7,22,24-47,55-56,58-69H,8-21H2,1-6H3 |
InChI Key | JLSIUEOHGXDDEP-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H86O24 |
Molecular Weight | 1119.20 g/mol |
Exact Mass | 1118.55090361 g/mol |
Topological Polar Surface Area (TPSA) | 391.00 Ų |
XlogP | -1.00 |
There are no found synonyms. |
![2D Structure of [3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 2D Structure of [3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5c2cea60-8593-11ee-a152-8708487b2c9a.jpg)
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 | 98.86% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.69% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.29% | 95.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.80% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.65% | 100.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.89% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.22% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.93% | 95.93% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.88% | 94.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.85% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.14% | 86.92% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.19% | 94.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.63% | 96.90% |
CHEMBL5028 | O14672 | ADAM10 | 80.57% | 97.50% |
CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.54% | 95.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.37% | 99.17% |
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.
Gypsophila oldhamiana |
PubChem | 75029045 |
LOTUS | LTS0202894 |
wikiData | Q105131034 |