Myrtucommulone A

Details

• Internal ID: 6405c6b0-65ff-4f61-ba36-8e4d8fae291c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 5-hydroxy-2,2,6,6-tetramethyl-4-[(1R)-2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-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@H](C1=C(C(=C(C(=C1O)C(=O)C(C)C)O)[C@H](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/t18-,19-/m1/s1
• InChI Key: BIHONVMOJSPPFL-RTBURBONSA-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

• Myrtucommulone
• 54247-21-1
• CHEMBL508629
• CHEBI:188106
• DTXSID301316790
• BDBM50114423
• AKOS040748984
• 2,4-Bis[(R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxo-1-cyclohexenyl)-2-methylpropyl]-6-(2-methylpropanoyl)benzene-1,3,5-triol
• 5-hydroxy-2,2,6,6-tetramethyl-4-[(1R)-2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-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

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
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	1800 nM; 5000 nM; 3200 nM	IC50; IC50; IC50	PMID: 26100440; PMID: 26100440; via CMAUP
CHEMBL221	P23219	Cyclooxygenase-1	17000 nM	IC50	PMID: 26100440
CHEMBL5658	O14684	Prostaglandin E synthase	1000 nM	IC50	PMID: 23819871

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: 44587062
• NPASS: NPC73203
• ChEMBL: CHEMBL508629
• LOTUS: LTS0027379
• wikiData: Q104401510