Albaspidin

Details

• Internal ID: a1b26d3a-33e5-4942-b4c8-5f6d2e2e25cc
• Taxonomy: Organic acids and derivatives > Vinylogous acids
• IUPAC Name: 2-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
• SMILES (Canonical): CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O
• SMILES (Isomeric): CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O
• InChI: InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3
• InChI Key: LERMFXSHTYHCCM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₈
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20971797 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 3.00

Synonyms

• Albaspidin BB
• 58409-52-2
• 644-61-1
• NSC-112919
• 4P3824690P
• 2,5-Cyclohexadien-1-one, 2,2'-methylenebis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-
• 2,5-Cyclohexadien-1-one, 2,2'-methylenebis(6-butyryl-3,5-dihydroxy-4,4-dimethyl-
• UNII-4P3824690P
• ALBASPIDIN [MI]
• Oprea1_167830
• SCHEMBL4962391
• DTXSID80973960
• DTXSID80982976
• BTEFKZZSPZYUSO-UHFFFAOYSA-N
• NSC112919
• AKOS040750292
• 2-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
• C20206
• Q27260310
• 2, 2,2'-methylenebis[6-butyryl-3,5-dihydroxy-4,4-dimethyl-
• 2, 2,2'-methylenebis[3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-
• 2,2'-Methylenebis(6-butanoyl-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)
• 4,4'-Methylenebis(2-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one)
• 6,6'-methylenebis(2-butyryl-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.46%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	89.45%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%

Plants that contains it

• Dryopteris aitoniana
• Dryopteris villarii

Cross-Links

• PubChem: 42738
• LOTUS: LTS0050729
• wikiData: Q105150755