(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-carboxylic acid
Internal ID | ea7670a6-0e7a-4a99-bee8-2accbda9d516 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | (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-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)O)C)C)C)O)OC8C(C(C(C(O8)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)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
InChI | InChI=1S/C46H72O16/c1-21-10-15-46(41(55)56)17-16-44(6)23(24(46)18-21)8-9-28-43(5)13-12-29(42(3,4)27(43)11-14-45(28,44)7)60-40-37(62-38-34(53)32(51)30(49)22(2)58-38)36(25(48)20-57-40)61-39-35(54)33(52)31(50)26(19-47)59-39/h8,22,24-40,47-54H,1,9-20H2,2-7H3,(H,55,56)/t22-,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1 |
InChI Key | VXNCAFHUKMCNCK-NKCHNROJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H72O16 |
Molecular Weight | 881.10 g/mol |
Exact Mass | 880.48203620 g/mol |
Topological Polar Surface Area (TPSA) | 255.00 Ų |
XlogP | 2.00 |
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 | 97.56% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.78% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 85.48% | 97.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 84.43% | 98.10% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.68% | 92.94% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.89% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.89% | 99.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.57% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.13% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.13% | 100.00% |
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.
Garcinia gaudichaudii |
Guaiacum officinale |
Larrea tridentata |
PubChem | 101589131 |
LOTUS | LTS0253605 |
wikiData | Q105218815 |