Myrtucommulone F

Details

• Internal ID: cf52ef93-0e0f-45b3-a598-7d59254a85cf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
• SMILES (Canonical): CCCCCC(=O)C1=C(C(=C(C(=C1O)C(C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)C(C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O)C(C)C)O
• SMILES (Isomeric): CCCCCC(=O)C1=C(C(=C(C(=C1O)[C@H](C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)[C@H](C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O)C(C)C)O
• InChI: InChI=1S/C40H56O10/c1-14-15-16-17-20(41)23-28(42)24(21(18(2)3)26-31(45)37(6,7)35(49)38(8,9)32(26)46)30(44)25(29(23)43)22(19(4)5)27-33(47)39(10,11)36(50)40(12,13)34(27)48/h18-19,21-22,42-45,47H,14-17H2,1-13H3/t21-,22-/m1/s1
• InChI Key: LQEXHUUSBGSPPT-FGZHOGPDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₁₀
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.38734798 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 8.10

Synonyms

• 4-((1R)-1-(3-hexanoyl-2,4,6-trihydroxy-5-((1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl)phenyl)-2-methylpropyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
• 4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
• RefChem:160503
• 1051388-73-8
• CHEMBL508046
• BDBM50114567

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	7500 nM; 3100 nM	IC50; IC50	PMID: 23265253; PMID: 17685651
CHEMBL5658	O14684	Prostaglandin E synthase	600 nM; 600 nM	IC50; IC50	PMID: 23265253; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.64%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.55%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.92%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.77%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	89.59%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.52%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	89.51%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	89.18%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.61%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.86%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.50%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.77%	91.24%
CHEMBL268	P43235	Cathepsin K	82.72%	96.85%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.42%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.26%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.83%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.61%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	80.34%	93.31%

Plants that contains it

• Corymbia scabrida

Cross-Links

• PubChem: 25058073
• NPASS: NPC475553
• ChEMBL: CHEMBL508046
• LOTUS: LTS0046613
• wikiData: Q105155495