(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 35ac7062-2c66-4f75-8403-ba73e2bbd871 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C |
SMILES (Isomeric) | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[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)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C |
InChI | InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-41-38(58)35(55)33(53)26(19-48)60-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 |
InChI Key | IFSJMEMWKHAUOE-FDDSVCGKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H80O17 |
Molecular Weight | 917.10 g/mol |
Exact Mass | 916.53955108 g/mol |
Topological Polar Surface Area (TPSA) | 278.00 Ų |
XlogP | 2.50 |
259795-17-0 |
(3beta,12beta)-3-(beta-D-Glucopyranosyloxy)-12-hydroxydammar-24-en-20-yl 2-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.18% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.14% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.48% | 95.93% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.13% | 92.94% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.14% | 95.89% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.64% | 96.61% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.55% | 96.09% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.39% | 95.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.05% | 97.36% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.80% | 95.58% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.99% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 84.90% | 98.95% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.75% | 92.88% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.29% | 94.45% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.36% | 94.75% |
CHEMBL5028 | O14672 | ADAM10 | 83.21% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.91% | 97.14% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.89% | 91.24% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.89% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.25% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.18% | 92.62% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.92% | 95.83% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.55% | 82.69% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.51% | 90.24% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.29% | 96.90% |
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.
Panax notoginseng |
PubChem | 10772107 |
LOTUS | LTS0216593 |
wikiData | Q105112343 |