Methylene-bis-methylphlorobutyrophenone

Details

• Internal ID: 4244f6ab-e938-4aa5-a44f-d6c717437a09
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one
• SMILES (Canonical): CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O)C)O
• SMILES (Isomeric): CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O)C)O
• InChI: InChI=1S/C23H28O8/c1-5-7-14(24)16-20(28)10(3)18(26)12(22(16)30)9-13-19(27)11(4)21(29)17(23(13)31)15(25)8-6-2/h26-31H,5-9H2,1-4H3
• InChI Key: JBOIEATWPCRELN-UHFFFAOYSA-N
• Popularity: 1 reference 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): 156.00 Ų
• XlogP: 4.60

Synonyms

• methylene-bis-methylphlorobutyrophenone
• Abbreviatin BB
• BDBM50191686
• 4069-49-2

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4158	P49327	Fatty acid synthase	25400 nM	IC50	PMID: 16870425

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.10%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	87.08%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.57%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	84.62%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.21%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.49%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.54%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	80.43%	89.63%

Plants that contains it

• Dryopteris crassirhizoma

Cross-Links

• PubChem: 16046225
• NPASS: NPC229649
• ChEMBL: CHEMBL213124
• LOTUS: LTS0045072
• wikiData: Q105124473