Physalin M (CHEM028394)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:25:39 UTC
Update Date2016-11-09 01:18:41 UTC
Accession NumberCHEM028394
Identification
Common NamePhysalin M
ClassSmall Molecule
DescriptionA hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
6-Methoxy-7-hydroxycoumarinChEBI
6-MethylesculetinChEBI
6-O-MethylesculetinChEBI
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-oneChEBI
7-Hydroxy-6-methoxycoumarinChEBI
7-Hydroxy-6-methoxy-2H-chromen-2-oneKegg
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9ci)HMDB
6-MethoxyumbelliferoneHMDB
7-Hydroxy-5-methoxycoumarinHMDB
7-Hydroxy-6-methoxy-coumarinHMDB
Acid, chrysotropicHMDB
Acid, gelseminicHMDB
Aesculetin 6-methyl etherHMDB
b-MethylaesculetinHMDB
Baogongteng bHMDB
beta -MethylesculetinHMDB
beta-MethylesculetinHMDB
BuxuletinHMDB
Chrysatropic acidHMDB
Chrysotropic acidHMDB
EscopoletinHMDB
Esculetin 6-methyl etherHMDB
Esculetin-6-methyl etherHMDB
Gelseminic acidHMDB
MethylesculetinHMDB
MurrayetinHMDB
ScopoletineHMDB
ScopoletolHMDB
Chemical FormulaC28H32O9
Average Molecular Mass512.548 g/mol
Monoisotopic Mass512.205 g/mol
CAS Registry Number117591-92-1
IUPAC Name5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,10-diene-13,19,24,27-tetrone
Traditional Name5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,10-diene-13,19,24,27-tetrone
SMILESCC1C(=O)OC2CC1(C)C1C(=O)C3(O)OC11C2(C)OC(=O)C1(O)CCC1C3CC=C2C=CCC(=O)C12C
InChI IdentifierInChI=1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3
InChI KeyDRSSQOIGUIMEGX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.61 g/LALOGPS
logP2ALOGPS
logP2.34ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.19ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area136.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity127.46 m³·mol⁻¹ChemAxon
Polarizability51.05 ųChemAxon
Number of Rings7ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0900300000-a66478e795659ea30e2fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-03mu-3900005000-adf8a60b3addceeafd50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000970000-5b65aabce53349bbccbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0000910000-749e49787ccb89e8387fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-2002900000-e85a5d4179af0192fc8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000690000-88350bbc3bf9c341b775Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-0000950000-271032ec5b4884cce89aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-1900300000-92c31cbe835c084c94cbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034344
FooDB IDFDB012705
Phenol Explorer ID638
KNApSAcK IDC00002499
BiGG IDNot Available
BioCyc IDSCOPOLETIN
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkScopoletin
Chemspider ID4444113
ChEBI ID17488
PubChem Compound ID5280460
Kegg Compound IDC01752
YMDB IDNot Available
ECMDB IDM2MDB005634
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20686865
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21078410
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21163341
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21383663
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21417386
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21544717
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21598418
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21604276
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=21605187
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21657075
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=21751840
12. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.