albaspidin P-P

Details

• Internal ID: 7856dddd-241e-40e6-b2c9-e7dbb745b837
• Taxonomy: Organic acids and derivatives > Vinylogous acids
• IUPAC Name: 4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-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)CC)(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)CC)(C)C)O)O
• InChI: InChI=1S/C23H28O8/c1-7-12(24)14-16(26)10(18(28)22(3,4)20(14)30)9-11-17(27)15(13(25)8-2)21(31)23(5,6)19(11)29/h26-29H,7-9H2,1-6H3
• InChI Key: OSNBXNLYRFGLMG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₈
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.17841785 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 2.30

Synonyms

• CHEMBL484218

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	92.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.94%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.89%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.59%	83.82%

Plants that contains it

• Dryopteris villarii
• Hypericum drummondii

Cross-Links

• PubChem: 14378645
• LOTUS: LTS0168057
• wikiData: Q104394211