(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,9S,12aS,14aR,14bR)-9-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | c06ac8f8-202d-4561-8ba7-706b116c9f54 |
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,8S,8aS,9S,12aS,14aR,14bR)-9-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C7C1(C(CC(C7)(C)C)O)CO)C |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1C[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@H]7[C@@]1([C@H](CC(C7)(C)C)O)CO)C |
InChI | InChI=1S/C47H74O16/c1-10-22(2)39(58)60-30-19-46(9)23(24-17-42(3,4)18-28(50)47(24,30)21-49)11-12-27-44(7)15-14-29(43(5,6)26(44)13-16-45(27,46)8)61-41-35(55)36(34(54)37(63-41)38(56)57)62-40-33(53)32(52)31(51)25(20-48)59-40/h10-11,24-37,40-41,48-55H,12-21H2,1-9H3,(H,56,57)/b22-10+/t24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34-,35+,36-,37-,40-,41+,44-,45+,46+,47+/m0/s1 |
InChI Key | IQRHXBGJUCOWOQ-GUFKJUHQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H74O16 |
Molecular Weight | 895.10 g/mol |
Exact Mass | 894.49768627 g/mol |
Topological Polar Surface Area (TPSA) | 262.00 Ų |
XlogP | 4.60 |
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 | 98.04% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.71% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.96% | 86.33% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.89% | 93.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.55% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.69% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 86.55% | 98.95% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.67% | 89.44% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.05% | 96.21% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.42% | 94.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.19% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 83.15% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.10% | 89.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.45% | 100.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.23% | 95.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.03% | 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.
Gymnema sylvestre |
PubChem | 10795795 |
LOTUS | LTS0226441 |
wikiData | Q105118542 |