Gallomyrtucommulone C

Details

• Internal ID: c16f82c9-40a4-4869-af4f-d591081975c0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S,2S)-2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylprop-1-enyl)-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C27H36O13/c1-11(2)9-27(37)23(36)25(3,4)22(35)26(5,6)24(27)40-21-19(33)18(32)17(31)15(39-21)10-38-20(34)12-7-13(28)16(30)14(29)8-12/h7-9,15,17-19,21,24,28-33,37H,10H2,1-6H3/t15-,17-,18+,19-,21+,24+,27-/m1/s1
• InChI Key: ZOEFIRUNMVHSJA-KEJMKAIKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₁₃
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.21559120 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 0.80

Synonyms

• InChI=NOBASI
• Gallomyrtucommulones C
• CHEMBL493855

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	99.73%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.38%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.53%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.02%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.40%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.77%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.58%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.10%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.71%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.67%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	87.65%	92.50%
CHEMBL4208	P20618	Proteasome component C5	87.45%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.00%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.28%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.91%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.10%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.12%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.02%	85.14%
CHEMBL3194	P02766	Transthyretin	81.67%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.30%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.64%	91.07%

Plants that contains it

• Myrtus communis

Cross-Links

• PubChem: 11541436
• LOTUS: LTS0062540
• wikiData: Q105380389