Metabolite O-demethylated-silybin

Name

O-demethylated-silybin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 468.414
Monoisotopic: 468.105646844

Chemical Formula

C₂₄H₂₀O₁₀

InChI Key

RAWNDNZPLHPBEN-OYYPCOLYSA-N

InChI

InChI=1S/C24H20O10/c25-9-19-23(10-1-3-13(27)14(28)5-10)33-17-6-11(2-4-16(17)32-19)24-22(31)21(30)20-15(29)7-12(26)8-18(20)34-24/h1-8,19,22-29,31H,9H2/t19-,22+,23-,24-/m1/s1

IUPAC Name

(2R,3R)-2-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

SMILES

[H]OC1=C(O)C=CC(=C1)[C@H]1OC2=C(O[C@@H]1CO)C=CC(=C2)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O

Reactions

Silibinin

O-demethylated-silybin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0002900000-980877ada3c1f6c6d502
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-0001900000-4903707a9879ac971f93
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0106900000-5994e2c33a079891ca41
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udj-0903600000-a49f6a1a1b00d74cb392
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ku-5613900000-9a517b4307f8af6fdf21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fvr-0923700000-6225d1b4ceebfcc79f70

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.40143	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.41653	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.15694	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.13 mg/mL	ALOGPS
logP	1.96	ALOGPS
logP	2.48	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.74	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	166.14 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	115.81 m³·mol^-1	Chemaxon
Polarizability	46.26 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite O-demethylated-silybin

Structure for O-demethylated-silybin

Collision Cross Sections (CCS)