Metabolite Rheinanthrone

Name
Rheinanthrone
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 272.256
Monoisotopic: 272.068473486
Chemical Formula
C15H12O5
InChI Key
RRMMJVMTHXZXEG-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,8,13,16-17H,4H2,(H,19,20)
IUPAC Name
4,5-dihydroxy-10-oxo-4a,9,9a,10-tetrahydroanthracene-2-carboxylic acid
SMILES
OC(=O)C1=CC2CC3=C(C(O)=CC=C3)C(=O)C2C(O)=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.311 mg/mLALOGPS
logP1.07ALOGPS
logP1.92ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.96 m3·mol-1ChemAxon
Polarizability26.97 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon