(3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-6-O-acetyl-beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranoside
Internal ID | 6a7bbcfa-d605-4353-accf-0f3c966807b5 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(2S,3R,4S,5S)-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC(=O)C)O)O)OC1C(C(C(CO1)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]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O |
InChI | InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3/t24-,26-,27+,28+,29-,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41-,42+,43+,44-,45-,46-,47-,48-,50-,51+,52-,53-,54-/m0/s1 |
InChI Key | JCNHTOHJIDUGID-MDSFCDLTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H86O22 |
Molecular Weight | 1087.20 g/mol |
Exact Mass | 1086.56107437 g/mol |
Topological Polar Surface Area (TPSA) | 321.00 Ų |
XlogP | 0.60 |
(3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-6-O-acetyl-beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranoside |
194737-13-8 |
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 | 98.28% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.26% | 96.61% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 94.90% | 95.92% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.26% | 90.17% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.00% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.29% | 89.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.18% | 94.75% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.87% | 89.05% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.70% | 91.24% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.89% | 98.75% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.30% | 85.31% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.82% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.46% | 92.50% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.22% | 95.71% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.84% | 95.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.50% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.47% | 97.36% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.64% | 91.19% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.89% | 97.31% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.52% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.76% | 96.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.63% | 94.45% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.00% | 97.28% |
CHEMBL5028 | O14672 | ADAM10 | 82.43% | 97.50% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 82.22% | 97.78% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.19% | 94.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.08% | 92.62% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.08% | 96.77% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.48% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.41% | 95.89% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.30% | 100.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.23% | 93.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.79% | 92.94% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.66% | 97.47% |
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.
Ziziphus jujuba |
PubChem | 101709345 |
LOTUS | LTS0120313 |
wikiData | Q105124991 |