[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 50f07a03-6522-46f0-9ab8-65c7cba12a2e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(=C)CC7)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O |
InChI | InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-40(64)37(61)34(58)28(20-54)69-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-46-42(72-43-38(62)35(59)32(56)23(2)67-43)41(26(55)21-66-46)71-44-39(63)36(60)33(57)27(19-53)68-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,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-/m0/s1 |
InChI Key | IFKVQLFRSXXGJD-WXGBTCDBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C52H82O21 |
Molecular Weight | 1043.20 g/mol |
Exact Mass | 1042.53485962 g/mol |
Topological Polar Surface Area (TPSA) | 334.00 Ų |
XlogP | 0.20 |
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 | 98.44% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.74% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.45% | 86.33% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.07% | 98.10% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
CHEMBL233 | P35372 | Mu opioid receptor | 88.82% | 97.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.92% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 85.21% | 97.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.42% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.48% | 91.19% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.28% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.20% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.69% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.22% | 92.50% |
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.
Debia ovatifolia |
Guaiacum officinale |
Larrea tridentata |
PubChem | 101589132 |
LOTUS | LTS0233854 |
wikiData | Q105112226 |