Chloroatranorin

Details

• Internal ID: b215d58a-8d99-4dd7-938c-c015950b31f0
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
• InChI: InChI=1S/C19H17ClO8/c1-7-5-11(8(2)15(22)12(7)18(25)27-4)28-19(26)13-9(3)14(20)17(24)10(6-21)16(13)23/h5-6,22-24H,1-4H3
• InChI Key: ABZLZZCDSLOCNF-UHFFFAOYSA-N
• Popularity: 41 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇ClO₈
• Molecular Weight: 408.80 g/mol
• Exact Mass: 408.0611952 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 5.00

Synonyms

• Chloratranorin
• 479-16-3
• Benzoic acid, 3-chloro-5-formyl-4,6-dihydroxy-2-methyl-, 3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl ester
• 433PEB1G7C
• (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
• DTXSID50197318
• RefChem:125370
• DTXCID60119809
• 4-[(3-Chloro-5-formyl-4,6-dihydroxy-2-methylbenzoyl)oxy]-2-hydroxy-3,6-dimethylbenzoic acid methyl ester
• 3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate
• Isophthalaldehydic acid, 5-chloro-2,4-dihydroxy-6-methyl-, 4-ester with methyl 3,6-dimethyl-.beta.-resorcylate
• UNII-433PEB1G7C
• 5-CHLOROATRANORIN
• Spectrum5_002072
• SCHEMBL21369176
• ABZLZZCDSLOCNF-UHFFFAOYSA-N
• CHEBI:144138
• AAA47916
• NS00134223
• Q27258607
• .BETA.-RESORCYLIC ACID, 3,6-DIMETHYL-, METHYL ESTER, 4-(5-CHLORO-2,4-DIHYDROXY-6-METHYLISOPHTHALALDEHYDATE)
• .beta.-Resorcylic acid, 3,6-dimethyl-,methyl ester, 4-(5-chloro-2,4-dihydroxy-6-methylisophthalaldehydate)
• 3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate #

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.35%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	93.44%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.81%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.78%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.59%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.58%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.84%	96.90%
CHEMBL3194	P02766	Transthyretin	87.37%	90.71%
CHEMBL2581	P07339	Cathepsin D	85.75%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.46%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.48%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.73%	90.93%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.64%	92.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.87%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.56%	94.42%

Plants that contains it

• Lotus pedunculatus

Cross-Links

• PubChem: 68065
• LOTUS: LTS0085779
• wikiData: Q27258607