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CAS 2239-88-5 3,3′-di-O-methylellagic acid molecular structure lightbox
CAS RN: 2239-88-5

3,3′-di-O-methylellagic acid

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3 package records2 with current stock2 grade groups
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Batchno.20260518 5mg Out of stock Inquiry
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Batchno.20260401 10mg In stock Shanghai, Shandong Inquiry
Batchno.20260413 5mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS2239-88-5
  • Purity/Analytical Methods: >99.0%
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2239-88-5 / 6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Standard CAS: 2239-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2239-88-5
Multi CAS
No
Molecular Formula
C16H10O8
Molecular Weight
330.240000
Exact Mass
330.037567
SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O
InChI
InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3
InChIKey
KLAGYIBJNXLDTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
2
Molar refractivity
83.65
TPSA
119.34

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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