Show more...
Record Information
Version2.0
Created at2022-09-06 22:44:16 UTC
Updated at2022-09-06 22:44:16 UTC
NP-MRD IDNP0239199
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4,8-trimethoxyphenanthrene-2,5-diol
DescriptionCHEMBL1085553 belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. 3,4,8-trimethoxyphenanthrene-2,5-diol is found in Dendrobium nobile. CHEMBL1085553 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H16O5
Average Mass300.3100 Da
Monoisotopic Mass300.09977 Da
IUPAC Name3,4,8-trimethoxyphenanthrene-2,5-diol
Traditional Name3,4,8-trimethoxyphenanthrene-2,5-diol
CAS Registry NumberNot Available
SMILES
COC1=C2C=CC3=CC(O)=C(OC)C(OC)=C3C2=C(O)C=C1
InChI Identifier
InChI=1S/C17H16O5/c1-20-13-7-6-11(18)15-10(13)5-4-9-8-12(19)16(21-2)17(22-3)14(9)15/h4-8,18-19H,1-3H3
InChI KeyRWWKZMYUOWSSPW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dendrobium nobileLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassPhenanthrols
Direct ParentPhenanthrols
Alternative Parents
Substituents
  • Phenanthrol
  • 1-naphthol
  • 2-naphthol
  • Naphthalene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP2.86ALOGPS
logP2.87ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.17ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area68.15 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.31 m³·mol⁻¹ChemAxon
Polarizability30.99 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound46871897
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]