Metabolite Cephaeline

Name

Cephaeline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

QA971541A1

CAS number

Not Available

Weight

Average: 480.649
Monoisotopic: 480.298807776

Chemical Formula

C₂₉H₄₀N₂O₄

InChI Key

AUVVAXYIELKVAI-UHFFFAOYSA-N

InChI

InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3

IUPAC Name

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

SMILES

CCC1CN2CCC3=C(C=C(OC)C(OC)=C3)C2CC1CC1NCCC2=C1C=C(OC)C(OC)=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	splash10-001i-0000900000-b96f53b64cfe2c1cf605
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-154c9034bc50b4cd55a0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-2ff201f87bfac53f6acf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ai-0080900000-7c23ff87b1c5a031b5ff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0104900000-e1f4a82e4bbaebe2c8a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00au-0351900000-e529d2a68d64db037b2f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.75594	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.11397	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.71645	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9055
ChEMBL: CHEMBL192858
Wikipedia: Cephaeline

Predicted Properties

Property	Value	Source
Water Solubility	0.00282 mg/mL	ALOGPS
logP	4.18	ALOGPS
logP	4.49	Chemaxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	9.23	Chemaxon
Physiological Charge	2	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	52.19 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	139.75 m³·mol^-1	Chemaxon
Polarizability	55.62 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 Cephaeline

Structure for Cephaeline

Collision Cross Sections (CCS)