Artonol D (CHEM024498)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:44:25 UTC
Update Date2016-11-09 01:17:54 UTC
Accession NumberCHEM024498
Identification
Common NameArtonol D
ClassSmall Molecule
DescriptionConstituent of the bark of Artocarpus communis (breadfruit). Artonol D is found in breadfruit and fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
6-Hydroxy-3,3,12,12-tetramethyl-9-(1-methylethenyl)-3H,7H,8H-[1]benzopyrano[7,6-c]pyrano[3,2-H]xanthene-7,10,15(9H,12H)-trioneHMDB
Chemical FormulaC30H26O7
Average Molecular Mass498.523 g/mol
Monoisotopic Mass498.168 g/mol
CAS Registry Number186824-60-2
IUPAC Name17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione
Traditional Name17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione
SMILESCC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O
InChI IdentifierInChI=1S/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3
InChI KeyBPBNMDXSLVPNFT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentPyranoxanthones
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.0029 g/LALOGPS
logP4.32ALOGPS
logP4.87ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)8.37ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity141.98 m³·mol⁻¹ChemAxon
Polarizability53.8 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qd-4128900000-b672ccd77e0591b353daSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-052f-5021790000-45c14d310e7dff4543f6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-9265c8e2a3586fb0d9a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0532-1000900000-db372d194b7fdfefc382Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-5001900000-a0868018459e7052c0b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-42d331ed5b623315b859Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-2e5b734c31cd218f389cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01xt-1007900000-d4f6880feb496c3b8714Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-49ba009c78e41d6913a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-2c1220ede40197c9ef50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-1001900000-6a73c29a1a20c1e15624Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-81a00e8e9b17a468c82cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0000900000-b660e68c85ce0e71cab3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-0000900000-1b98e0f6f8dd6597f9f4Spectrum
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 IDHMDB0030495
FooDB IDFDB002364
Phenol Explorer IDNot Available
KNApSAcK IDC00013494
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8848293
ChEBI IDNot Available
PubChem Compound ID10672941
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.