Metabolite 2-Demethylcolchicine

Name

2-Demethylcolchicine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

V9U19L3N0J

CAS number

Not Available

Weight

Average: 385.416
Monoisotopic: 385.152537465

Chemical Formula

C₂₁H₂₃NO₆

InChI Key

DPOVAJCRYIUTBD-HNNXBMFYSA-N

InChI

InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(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)-4-hydroxy-3,5,14-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(OC)=C(O)C(OC)=C2C2=CC=C(OC)C(=O)C=C12)N=C(C)O

Reactions

Colchicine

2-Demethylcolchicine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1009000000-2c5a259b4eaa8407aa86
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0009000000-b73a29d6d7557f187162
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9003000000-54b5440bbae83cef9dcf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0009000000-62cd2f447146c8dcf500
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0097000000-9ff1a4af887f91359047
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3029000000-66830fa8e0b05a98c5c8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.3765393	predicted	DarkChem Lite v0.1.0
[M-H]-	204.8967393	predicted	DarkChem Lite v0.1.0
[M-H]-	188.80547	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.6095393	predicted	DarkChem Lite v0.1.0
[M+H]+	202.8943393	predicted	DarkChem Lite v0.1.0
[M+H]+	191.16347	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.0425393	predicted	DarkChem Lite v0.1.0
[M+Na]+	204.7917393	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.2566	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 22210
BindingDB: 50157479
ChEMBL: CHEMBL1080
ZINC: ZINC000005202360

Predicted Properties

Property	Value	Source
Water Solubility	0.0529 mg/mL	ALOGPS
logP	1.89	ALOGPS
logP	2.14	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.62	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	40.58 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 2-Demethylcolchicine

Structure for 2-Demethylcolchicine

Collision Cross Sections (CCS)