Phloraspidinol

Details

• Internal ID: 9e29eab5-1f03-40c8-8fe3-e50b2919cdde
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
• SMILES (Canonical): CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O
• SMILES (Isomeric): CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O
• InChI: InChI=1S/C24H30O8/c1-6-8-15(25)19-17(27)11-18(31-4)13(22(19)29)10-14-23(30)20(16(26)9-7-2)21(28)12(3)24(14)32-5/h11,27-30H,6-10H2,1-5H3
• InChI Key: ABJZJBCLEZJOTC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₈
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.19406791 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 4.90

Synonyms

• Phloraspidinol BB
• 1509-10-0
• BUTYROPHENONE, 5'-METHYL-3',3'''-METHYLENEBIS(2',6'-DIHYDROXY-4'-METHOXY-
• 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
• 1-[3-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(1-oxobutyl)phenyl]methyl]-2,6-dihydroxy-4-methoxyphenyl]-
• BRN 2316058
• DTXSID70164643
• ABJZJBCLEZJOTC-UHFFFAOYSA-N
• 1-[3-(3-Butyryl-2,4-dihydroxy-6-methoxybenzyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl]-1-butanone #

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	94.50%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.88%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.21%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.68%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.35%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.92%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.40%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.67%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.42%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.30%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.03%	90.00%
CHEMBL2535	P11166	Glucose transporter	82.60%	98.75%

Plants that contains it

• Dryopteris expansa
• Dryopteris hawaiiensis

Cross-Links

• PubChem: 15190
• LOTUS: LTS0161042
• wikiData: Q83033707