CAS RN: 112448-39-2
3′-Demethylnobiletin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS112448-39-2
- Purity/Analytical Methods: >99.0%
112448-39-2 / 2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
3'-Demethylnobiletin | 96E9T839AP | 2-(3-HYDROXY-4-METHOXYPHENYL)-5,6,7,8-TETRAMETHOXY-4H-1-BENZOPYRAN-4-ONE
Basic Information
CAS
112448-39-2
Multi CAS
No
Molecular Formula
C20H20O8
Molecular Weight
388.400000
Exact Mass
388.115818
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O
InChI
InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3
InChIKey
XFYYZBJXMSDKCV-UHFFFAOYSA-N
Synonyms
3'-Demethylnobiletin
96E9T839AP
2-(3-HYDROXY-4-METHOXYPHENYL)-5,6,7,8-TETRAMETHOXY-4H-1-BENZOPYRAN-4-ONE
RefChem:25854
3'-hydroxy-5,6,7,8,4'-pentamethoxyflavone
Physical Properties
Melting Point
139 - 140 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
102.34
TPSA
96.59
LogP / Solubility
WLOGP
3.21
MLOGP
2.85
XLogP3
2.7
Consensus LogP
2.92
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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