Metabolite 3-Desmethylchochicine

Name

3-Desmethylchochicine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C939KS8QEL

CAS number

Not Available

Weight

Average: 385.416
Monoisotopic: 385.152537465

Chemical Formula

C₂₁H₂₃NO₆

InChI Key

JRRUSQGIRBEMRN-HNNXBMFYSA-N

InChI

InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

IUPAC Name

N-[(10S)-5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid

SMILES

[H][C@@]1(CCC2=CC(O)=C(OC)C(OC)=C2C2=CC=C(OC)C(=O)C=C12)N=C(C)O

Reactions

Colchicine

3-Desmethylchochicine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-9626e7781a8d8a603bac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1009000000-cfb3ca41f0a17ad0a542
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0009000000-4f40523ad139c457dd67
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9003000000-527494629a736deff473
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1098000000-c932bf9b3770e4e79f1c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-3049000000-1ba73fb21d7513edde40

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.5055393	predicted	DarkChem Lite v0.1.0
[M-H]-	200.8082393	predicted	DarkChem Lite v0.1.0
[M-H]-	188.88936	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.4325393	predicted	DarkChem Lite v0.1.0
[M+H]+	201.0141393	predicted	DarkChem Lite v0.1.0
[M+H]+	191.24736	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.6335393	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.5843393	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.3405	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 264748
BindingDB: 50014866
ChEMBL: CHEMBL1081
ZINC: ZINC000004212843

Predicted Properties

Property	Value	Source
Water Solubility	0.0545 mg/mL	ALOGPS
logP	1.88	ALOGPS
logP	2.14	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.63	Chemaxon
pKa (Strongest Basic)	3.11	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	97.58 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	107.42 m³·mol^-1	Chemaxon
Polarizability	40.44 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3-Desmethylchochicine

Structure for 3-Desmethylchochicine

Collision Cross Sections (CCS)