[email protected]
CAS 112448-39-2 3′-Demethylnobiletin molecular structure lightbox
CAS RN: 112448-39-2

3′-Demethylnobiletin

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260131 5mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260626 5mg Out of stock Inquiry
  • Product code: starshine_CAS112448-39-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

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

Standard CAS: 112448-39-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

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

Customers Also Viewed

Get In Touch

Contact Us