Drummondin F

Details

• Internal ID: e4e163ad-688e-48ce-99f7-b7303e6a1eb1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-acetyl-4-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
• SMILES (Canonical): CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)CC=C(C)C)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)CC=C(C)C)O)O)C
• InChI: InChI=1S/C28H34O8/c1-13(2)8-9-17-22(31)18(24(33)20(15(5)29)23(17)32)12-19-25(34)21(16(6)30)27(36)28(7,26(19)35)11-10-14(3)4/h8,10,31-35H,9,11-12H2,1-7H3
• InChI Key: IDWYGCPWMNLBEA-UHFFFAOYSA-N
• Popularity: 3 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): 152.00 Ų
• XlogP: 5.10

Synonyms

• 122127-73-5
• (+)-drummondin F
• CHEBI:65811
• 2-acetyl-6-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)benzyl]-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one
• 2-acetyl-4-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
• CHEMBL521158
• DTXSID00924090
• Q27134302
• 2,5-Cyclohexadien-1-one, 2-acetyl-6-((3-acetyl-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-, (+)-
• 2-Acetyl-4-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,4-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	97.59%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.32%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.24%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.78%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.22%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.83%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.63%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.90%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.85%	89.00%

Plants that contains it

• Hypericum drummondii

Cross-Links

• PubChem: 129595
• LOTUS: LTS0138089
• wikiData: Q105111589