Mallotophilippen A

Details

• Internal ID: 8edc6647-7a11-454b-9414-3e42aec4288f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one
• SMILES (Canonical): CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C
• SMILES (Isomeric): CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C
• InChI: InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3
• InChI Key: CKDCFMPRWZIMFC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₈
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.22536804 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 6.30

Synonyms

• 1-{5,7-dihydroxy-2,2-dimethyl-6-[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl]-2H-chromen-8-yl}-2-methylbutan-1-one
• CHEBI:66655
• Q27135273
• 1-[5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)-2H-chromen-8-yl]-2-methyl-butan-1-one
• 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-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	97.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.39%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.12%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.68%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.81%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	90.10%	89.63%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.26%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.87%	89.00%
CHEMBL4208	P20618	Proteasome component C5	86.38%	90.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.85%	95.34%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.54%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.46%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.98%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.15%	90.71%

Plants that contains it

• Mallotus philippensis

Cross-Links

• PubChem: 10185281
• LOTUS: LTS0219418
• wikiData: Q27135273