Comazaphilone C

Details

• Internal ID: acd6b3d2-2a8f-4fb9-a7e8-16eec14f44c3
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: [(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate
• SMILES (Canonical): CC=CC1=CC2=C(CO1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC
• SMILES (Isomeric): C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC
• InChI: InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-8,16,23-25H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1
• InChI Key: BVPLOPDDUJTCFL-JBAXFHHXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₈
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.14711772 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 2.00

Synonyms

• CHEBI:70012
• rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate
• ((6R,7R)-6-hydroxy-7-methyl-8-oxo-3-((E)-prop-1-enyl)-5,6-dihydro-1H-isochromen-7-yl) 3,4-dihydroxy-2-methoxy-6-methylbenzoate
• ((6R,7R)-6-hydroxy-7-methyl-8-oxo-3-((E)-prop-1-enyl)-5,6-dihydro-1H-isochromen-7-yl) 3,4-dihydroxy-2-methoxybenzoate
• [(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate
• [(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-2-methoxybenzoate
• rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-((1E)-prop-1-en-1-yl)-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate
• RefChem:127564
• 1265490-33-2
• CHEMBL1689197
• Q27138353
• (6R,7R)-6-Hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate
• [(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methyl-benzoate

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	99.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.21%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.69%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.79%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.78%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.70%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.59%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.37%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.81%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.65%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.50%	91.07%
CHEMBL4208	P20618	Proteasome component C5	86.26%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.06%	95.64%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.62%	97.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.44%	92.94%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.43%	85.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.58%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.53%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.48%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.43%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.26%	96.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.06%	90.24%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.97%	82.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.73%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.04%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51041752
• LOTUS: LTS0126490
• wikiData: Q27138353