Np mrd loader

Record Information
Version2.0
Created at2024-04-20 02:07:36 UTC
Updated at2024-11-01 00:35:13 UTC
NP-MRD IDNP0332805
Natural Product DOIhttps://doi.org/10.57994/2076
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrichophenol F
DescriptionTrichophenol F belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on Trichophenol F.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H24O10
Average Mass496.4680 Da
Monoisotopic Mass496.13695 Da
IUPAC Name2,4-dihydroxy-6-[(2S)-3-oxobutan-2-yl]-3-({2,5,6,8-tetrahydroxy-2-methyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-10-yl}methyl)benzaldehyde
Traditional Name2,4-dihydroxy-6-[(2S)-3-oxobutan-2-yl]-3-({2,5,6,8-tetrahydroxy-2-methyl-4-oxo-3H-naphtho[2,3-b]pyran-10-yl}methyl)benzaldehyde
CAS Registry NumberNot Available
SMILES
C[C@H](C(C)=O)C1=CC(O)=C(CC2=C3OC(C)(O)CC(=O)C3=C(O)C3=C(O)C=C(O)C=C23)C(O)=C1C=O
InChI Identifier
InChI=1S/C26H24O10/c1-10(11(2)28)13-7-18(30)16(23(33)17(13)9-27)6-15-14-4-12(29)5-19(31)21(14)24(34)22-20(32)8-26(3,35)36-25(15)22/h4-5,7,9-10,29-31,33-35H,6,8H2,1-3H3/t10-,26?/m1/s1
InChI KeyGHEWNKXOCJZYJS-HSAUOIESSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)chgdtong@163.comJinan UniversityGuo-Dong Chen2024-04-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)chgdtong@163.comJinan UniversityGuo-Dong Chen2024-04-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthopyranones. These are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNaphthopyranones
Direct ParentNaphthopyranones
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Naphthopyranone
  • Benzochromone
  • 1-naphthol
  • 2-naphthol
  • Chromone
  • 1-benzopyran
  • Naphthalene
  • Benzopyran
  • Chromane
  • P-cymene
  • Hydroxybenzaldehyde
  • Phenylpropane
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzoyl
  • Benzaldehyde
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Aryl-aldehyde
  • Pyranone
  • Phenol
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Benzenoid
  • Pyran
  • Oxane
  • Hemiketal
  • Beta-hydroxy ketone
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.28ChemAxon
pKa (Strongest Acidic)6.16ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.82 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity129.23 m³·mol⁻¹ChemAxon
Polarizability48.73 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References