Metabolite Cephaeline 6'-O-glucuronide

Name

Cephaeline 6'-O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 642.746
Monoisotopic: 642.315245689

Chemical Formula

C₃₄H₄₆N₂O₁₀

InChI Key

PWMGVSKSQUOFFZ-LOTAQAIKSA-N

InChI

InChI=1S/C34H46N2O10/c1-5-17-16-36-9-7-19-12-25(42-2)26(43-3)15-22(19)24(36)11-20(17)10-23-21-14-27(44-4)28(13-18(21)6-8-35-23)45-34-31(39)29(37)30(38)32(46-34)33(40)41/h12-15,17,20,23-24,29-32,34-35,37-39H,5-11,16H2,1-4H3,(H,40,41)/t17?,20?,23?,24?,29-,30-,31+,32-,34?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCC1CN2CCC3=C(C=C(OC)C(OC)=C3)C2CC1CC1NCCC2=C1C=C(OC)C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2

Reactions

Ipecac

9-O-demethylemetine and Cephaeline
- Cephaeline
  
  Cephaeline 6'-O-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-0000609000-7d9d6978fc531e184889
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0000009000-757263edfb5aa0888e05
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0130903000-ebd761d9c15228b9f012
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-054p-7900075000-2a7ef6e36b557ea480f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f96-1920474000-064f4577f0b9493b59f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pc0-3300593000-be2396faeb3011ca4bed

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	230.81018	predicted	DeepCCS 1.0 (2019)
[M+H]+	232.73984	predicted	DeepCCS 1.0 (2019)
[M+Na]+	239.16121	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.145 mg/mL	ALOGPS
logP	2.52	ALOGPS
logP	-0.4	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.76	Chemaxon
pKa (Strongest Basic)	9.21	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	159.41 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	167.28 m³·mol^-1	Chemaxon
Polarizability	69.12 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Cephaeline 6'-O-glucuronide

Structure for Cephaeline 6'-O-glucuronide

Collision Cross Sections (CCS)