Metabolite Codeine-6-glucuronide

Name
Codeine-6-glucuronide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
E2M937KY47
CAS number
Not Available
Weight
Average: 475.4884
Monoisotopic: 475.184231531
Chemical Formula
C24H29NO9
InChI Key
CRWVOYRJXPDBPM-HSCJLHHPSA-N
InChI
InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1
IUPAC Name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-yl]oxy}oxane-2-carboxylic acid
SMILES
[H][C@]12C=C[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC
Reactions
External Links
Human Metabolome Database
HMDB0060464
KEGG Compound
C16577
ChemSpider
4590054
BindingDB
224022
ChEBI
80580
ZINC
ZINC000030731133
Wikipedia
Codeine-6-glucuronide
Predicted Properties
PropertyValueSource
Water Solubility4.31 mg/mLALOGPS
logP-0.23ALOGPS
logP-2.8ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)9.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area138.15 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.89 m3·mol-1ChemAxon
Polarizability47.27 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon