Metabolite 10-O-demethylemetine

Name

10-O-demethylemetine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 496.648
Monoisotopic: 496.293722396

Chemical Formula

C₂₉H₄₀N₂O₅

InChI Key

DPGHNTZPWATRKA-UHFFFAOYSA-N

InChI

InChI=1S/C29H40N2O5/c1-6-18-17-31-10-8-20-13-26(34-3)28(36-5)15-23(20)29(31,32)16-21(18)11-24-22-14-27(35-4)25(33-2)12-19(22)7-9-30-24/h12-15,18,21,24,30,32H,6-11,16-17H2,1-5H3

IUPAC Name

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-11b-ol

SMILES

CCC1CN2CCC3=C(C=C(OC)C(OC)=C3)C2(O)CC1CC1NCCC2=C1C=C(OC)C(OC)=C2

Reactions

Ipecac

10-O-demethylemetine and 9-O-demethylemetine
- 9-O-demethylemetine
  
  9-O-demethylemetine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-7758d8378d70bcbf4fbc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-6abfeeaa482529071ca2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0020900000-1993f7584b18e4550bb0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-a404a49f748ffe279a96
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06tb-0581900000-0fc3487e75193d69c50e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-0132900000-44b9332327d9a9e5b87b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	212.63658	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.00822	predicted	DeepCCS 1.0 (2019)
[M+Na]+	221.08775	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00999 mg/mL	ALOGPS
logP	3.46	ALOGPS
logP	4.07	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.47	Chemaxon
pKa (Strongest Basic)	9.09	Chemaxon
Physiological Charge	2	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	72.42 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	141.33 m³·mol^-1	Chemaxon
Polarizability	56.38 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 10-O-demethylemetine

Structure for 10-O-demethylemetine

Collision Cross Sections (CCS)