Myrtucommulone A

Details

• Internal ID: 9eb9acad-28d4-4a1f-91bc-d82bc84277be
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione
• SMILES (Canonical): CC(C)C(C1=C(C(=C(C(=C1O)C(=O)C(C)C)O)C(C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O
• SMILES (Isomeric): CC(C)C(C1=C(C(=C(C(=C1O)C(=O)C(C)C)O)C(C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O
• InChI: InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3
• InChI Key: BIHONVMOJSPPFL-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂O₁₀
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.35604785 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 7.20

Synonyms

• SCHEMBL13447574
• PMID28627961-Compound-44
• 4,4'-[[2,4,6-Trihydroxy-5-(2-methyl-1-oxopropyl)-1,3-phenylene]bis(2-methylpropane-1,1-diyl)]bis[5-hydroxy-2,2,6,6-tetramethyl-4-cyclohexene-1,3-dione]

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	98.53%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.33%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.72%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.45%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.59%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.38%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.51%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.31%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.27%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.40%	89.00%

Plants that contains it

• Corymbia scabrida
• Myrtus communis

Cross-Links

• PubChem: 10327116
• LOTUS: LTS0084981
• wikiData: Q104936492