(1S,4aS,6aS,6aR,6bR,8aS,10R,11R,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Internal ID | 064b3427-34f6-4508-915b-806d009be3b3 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (1S,4aS,6aS,6aR,6bR,8aS,10R,11R,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
SMILES (Canonical) | CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C |
SMILES (Isomeric) | C[C@H]1[C@H]2C3=CC[C@@H]4[C@]([C@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@H]5[C@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@H]([C@H]([C@H]([C@@H](O9)CO)O)O)O)O)C)C |
InChI | InChI=1S/C52H82O22/c1-21-10-13-52(47(65)66)15-14-50(6)23(31(52)22(21)2)8-9-30-49(5)16-24(55)42(48(3,4)29(49)11-12-51(30,50)7)74-46-41(39(35(61)28(18-54)70-46)71-43-37(63)32(58)25(56)19-67-43)73-45-40(33(59)26(57)20-68-45)72-44-38(64)36(62)34(60)27(17-53)69-44/h8,22,24-46,53-64H,1,9-20H2,2-7H3,(H,65,66)/t22-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41-,42+,43+,44+,45+,46+,49-,50+,51-,52+/m1/s1 |
InChI Key | ZXFONKIYGADSKA-GMOUYKFSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C52H82O22 |
Molecular Weight | 1059.20 g/mol |
Exact Mass | 1058.52977424 g/mol |
Topological Polar Surface Area (TPSA) | 354.00 Ų |
XlogP | -0.70 |
There are no found synonyms. |
![2D Structure of (1S,4aS,6aS,6aR,6bR,8aS,10R,11R,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 2D Structure of (1S,4aS,6aS,6aR,6bR,8aS,10R,11R,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6921f090-8752-11ee-98a4-319d91c7952d.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 | 98.75% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.83% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.82% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.23% | 96.21% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.48% | 91.24% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.55% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.00% | 97.36% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.93% | 96.77% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.80% | 94.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.41% | 92.50% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.37% | 95.17% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.90% | 95.89% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.68% | 93.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.18% | 95.50% |
CHEMBL233 | P35372 | Mu opioid receptor | 80.18% | 97.93% |
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.
Alternanthera sessilis |
PubChem | 162849445 |
LOTUS | LTS0080290 |
wikiData | Q105385497 |