avenacin B-1
Internal ID | 9f513cb4-6b39-430d-86cb-d19f10654c30 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 2-(methylamino)benzoate |
SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CC(C9(C8CC(C(C9)OC(=O)C1=CC=CC=C1NC)(C)C=O)C)O)C)O7)C)C |
SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7NC)(C)C=O)C)O)C)O4)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
InChI | InChI=1S/C55H83NO20/c1-49(2)30-13-16-53(6)31(17-35-55(76-35)32-18-50(3,24-59)36(20-52(32,5)33(60)19-54(53,55)7)73-45(68)25-11-9-10-12-26(25)56-8)51(30,4)15-14-34(49)74-48-44(75-47-43(67)41(65)38(62)28(22-58)71-47)39(63)29(23-69-48)72-46-42(66)40(64)37(61)27(21-57)70-46/h9-12,24,27-44,46-48,56-58,60-67H,13-23H2,1-8H3/t27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,50+,51+,52+,53-,54+,55-/m1/s1 |
InChI Key | YYSBRPJSMBHDDU-GDMCUCSUSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C55H83NO20 |
Molecular Weight | 1078.20 g/mol |
Exact Mass | 1077.55084404 g/mol |
Topological Polar Surface Area (TPSA) | 326.00 Ų |
XlogP | 2.50 |
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 | 98.50% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.90% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.49% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
CHEMBL5028 | O14672 | ADAM10 | 92.63% | 97.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.94% | 95.93% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.90% | 91.24% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.47% | 96.61% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.38% | 95.17% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.88% | 97.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.69% | 97.33% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.13% | 94.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.82% | 95.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.69% | 97.36% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.44% | 95.89% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.69% | 89.44% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.29% | 92.88% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.40% | 94.08% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.41% | 92.62% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.06% | 99.23% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.91% | 95.83% |
CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.78% | 85.83% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.61% | 91.07% |
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.
Avena sativa |
Avena sterilis |
PubChem | 90657695 |
LOTUS | LTS0221117 |
wikiData | Q104395964 |