avenacin A-2

Details

• Internal ID: e6b9ff91-d3c4-47ab-b56e-5d6e4f8c1223
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,3R,5R,6R,9S,10R,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-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate
• SMILES (Canonical): CC12CCC(C(C1CCC3(C2CC4C5(C3(CC(C6(C5CC(C(C6)OC(=O)C7=CC=CC=C7)(C)C=O)C)O)C)O4)C)(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
• 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=C7)(C)C=O)C)O)C)O4)C)(C)CO)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/C54H80O21/c1-48(23-57)17-31-50(3,19-35(48)72-44(67)25-10-8-7-9-11-25)32(59)18-53(6)52(5)15-12-29-49(2,30(52)16-34-54(31,53)75-34)14-13-33(51(29,4)24-58)73-47-43(74-46-42(66)40(64)37(61)27(21-56)70-46)38(62)28(22-68-47)71-45-41(65)39(63)36(60)26(20-55)69-45/h7-11,23,26-43,45-47,55-56,58-66H,12-22,24H2,1-6H3/t26-,27-,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-/m1/s1
• InChI Key: WFOVENUXZAPSIJ-TZLKGKMXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₀O₂₁
• Molecular Weight: 1065.20 g/mol
• Exact Mass: 1064.51920956 g/mol
• Topological Polar Surface Area (TPSA): 334.00 Ų
• XlogP: 0.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.20%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.98%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	94.55%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.26%	97.09%
CHEMBL5028	O14672	ADAM10	92.86%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.24%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.93%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.88%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	90.70%	89.44%
CHEMBL226	P30542	Adenosine A1 receptor	90.06%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.01%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.83%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.61%	94.62%
CHEMBL2581	P07339	Cathepsin D	87.16%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.92%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.15%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.68%	99.17%
CHEMBL4302	P08183	P-glycoprotein 1	84.65%	92.98%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.45%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.41%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.24%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.65%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.88%	90.24%

Plants that contains it

• Avena fatua
• Avena sativa

Cross-Links

• PubChem: 90658759
• LOTUS: LTS0023817
• wikiData: Q104395963