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CAS 86546-87-4 apigenin 7-O-(6-O-malonylglucoside) molecular structure lightbox
CAS RN: 86546-87-4

apigenin 7-O-(6-O-malonylglucoside)

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 10mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 1mg Out of stock Inquiry
  • Product code: starshine_CAS86546-87-4
  • Purity/Analytical Methods: >99.0%
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86546-87-4 / 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

Standard CAS: 86546-87-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86546-87-4
Multi CAS
Yes
Molecular Formula
C24H22O13
Molecular Weight
518.400000
Exact Mass
518.106041
InChI
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/t17-,21-,22+,23-,24-/m1/s1
InChIKey
JXWAQRJFONLTSI-ASDZUOGYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
6
Molar refractivity
121.77
TPSA
213.42

LogP / Solubility

WLOGP
0.08
MLOGP
0.1
XLogP3
-0.3
Consensus LogP
-0.04
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.83

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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