Methyl 4-hydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate
Internal ID | db4b267f-575a-401c-9577-3e18fb61ac40 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | methyl 4-hydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C(=CC)C |
SMILES (Isomeric) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C(=CC)C |
InChI | InChI=1S/C59H92O24/c1-12-26(3)48(72)82-46-47(83-49(73)27(4)13-2)59(25-63)29(20-54(46,5)6)28-14-15-33-55(7)18-17-35(56(8,24-62)32(55)16-19-57(33,9)58(28,10)21-34(59)64)78-53-44(80-52-41(70)39(68)37(66)31(23-61)77-52)42(71)43(45(81-53)50(74)75-11)79-51-40(69)38(67)36(65)30(22-60)76-51/h12-14,29-47,51-53,60-71H,15-25H2,1-11H3 |
InChI Key | LFHVPGKXRMSZAI-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C59H92O24 |
Molecular Weight | 1185.30 g/mol |
Exact Mass | 1184.59785380 g/mol |
Topological Polar Surface Area (TPSA) | 377.00 Ų |
XlogP | 2.20 |
There are no found synonyms. |
![2D Structure of Methyl 4-hydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate 2D Structure of Methyl 4-hydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/14184aa0-85a7-11ee-91a2-01c68b7b9b05.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 | 98.69% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.10% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 92.97% | 91.65% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.36% | 91.07% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.89% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.19% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.09% | 94.75% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.88% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.78% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.93% | 90.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.65% | 95.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.07% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.13% | 92.62% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.98% | 91.24% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.69% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.02% | 94.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.10% | 92.50% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.53% | 96.43% |
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.
Aesculus chinensis |
Felicia filifolia |
PubChem | 85271548 |
LOTUS | LTS0215437 |
wikiData | Q104973408 |