Sulochrin (CED0016683)

Record Information
Version1.0
Creation Date2026-03-31 20:51:29 UTC
Update Date2026-08-19 19:23:01 UTC
Accession NumberCHEM057891
Identification
Common NameSulochrin
ClassSmall Molecule
Description
Sulochrin is an organic compound with the formula C17H16O7 and an average molecular weight of 332.31 g/mol. Sulochrin belongs to the benzophenones, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (Antibiotics). Recorded exposure routes for sulochrin include inhalation and oral administration.
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoateMeSH
Chemical FormulaC17H16O7
Average Molecular Mass332.308 g/mol
Monoisotopic Mass332.090 g/mol
CAS Registry Number519-57-3
IUPAC Namemethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
Traditional Namesulochrin
SMILESCOC(=O)C1=C(C(=O)C2=C(O)C=C(C)C=C2O)C(OC)=CC(O)=C1
InChI IdentifierInChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
InChI KeyYJRLSCDUYLRBIZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Aryl-phenylketone
  • M-hydroxybenzoic acid ester
  • M-methoxybenzoic acid or derivatives
  • Methoxyphenol
  • Benzoate ester
  • Benzoic acid or derivatives
  • M-cresol
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Resorcinol
  • Aryl ketone
  • Methoxybenzene
  • Phenol
  • Alkyl aryl ether
  • Toluene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Methyl ester
  • Vinylogous acid
  • Ketone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP2.51ALOGPS
logP4.18ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.94ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.11 m³·mol⁻¹ChemAxon
Polarizability32.44 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2621.0Log mg/kg[1500:4700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)73.2561
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)25.9238
Click to view 3D structureLactoylglutathione lyaseQ9CPU0Mus musculusPredicted (SEA)0.467095
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)296.839
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)449.346
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)199.761
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)305.091
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)368.538
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)359.352
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)209.959
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)159.124
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)133.044
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)199.45
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)289.054
Lactoylglutathione lyase structureClick to view 3D structureLactoylglutathione lyaseQ04760HumansPredicted (SEA)10.6653
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)280.335
Click to view 3D structureEcdysone receptorO77240Choristoneura fumiferanaPredicted (SEA)4.12601
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)101.515
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)186.06
Protein kinase C beta type structureClick to view 3D structureProtein kinase C beta typeP05771HumansPredicted (SEA)157.8
Click to view 3D structureDNA topoisomerase 2P15348Drosophila melanogasterPredicted (SEA)0.155698
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)1672.28
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)35.3435
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)145.111
Click to view 3D structurecAMP-dependent protein kinase catalytic subunit alphaP00517Bos taurusPredicted (SEA)6.85073
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00000572
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID16159
PubChem Compound ID160505
Kegg Compound IDC00495
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10450959
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12195960
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15129726
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19038408
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19452466
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=5838081
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=5948239
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=9592574
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=9831326