Albaspidin AP

Details

• Internal ID: 9c9729f8-ec44-4b3d-8456-d170cfb9dcc7
• Taxonomy: Organic acids and derivatives > Vinylogous acids
• IUPAC Name: 2-acetyl-4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
• SMILES (Canonical): CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
• SMILES (Isomeric): CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
• InChI: InChI=1S/C22H26O8/c1-7-12(24)14-16(26)11(18(28)22(5,6)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h25-28H,7-8H2,1-6H3
• InChI Key: KINDGCLGBSBXOD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₈
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.16276778 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 1.80

Synonyms

• 59092-91-0
• 2-acetyl-4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
• AlbaspidinAP
• CHEMBL3706849
• HY-N0200
• MFCD20527285
• AKOS030573554
• FS-6936
• CS-0008252
• FT-0689309

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.55%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.34%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	84.02%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.27%	89.34%

Plants that contains it

• Dryopteris villarii

Cross-Links

• PubChem: 25096734
• LOTUS: LTS0108015
• wikiData: Q105141601