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CAS 122021-74-3 MAGNESIUM LITHOSPERMATE B 98% molecular structure lightbox
CAS RN: 122021-74-3

MAGNESIUM LITHOSPERMATE B 98%

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260209 1mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260305 100mg In stock Shanghai Inquiry
Batchno.20251218 250mg Out of stock Inquiry
Batchno.20250420 25mg In stock Shanghai Inquiry
Batchno.20250301 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS122021-74-3
  • Purity/Analytical Methods: >99.0%
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122021-74-3 / magnesium 2-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate

Standard CAS: 122021-74-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122021-74-3
Multi CAS
No
Molecular Formula
C36H28MgO16
Molecular Weight
740.900000
Exact Mass
740.122777
SMILES
C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2]
InChI
InChI=1S/C36H30O16.Mg/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17;/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48);/q;+2/p-2/b10-5+;
InChIKey
ANUBYMNVOPVATP-OAZHBLANSA-L

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
12
H-bond acceptors
16
H-bond donors
7
Molar refractivity
175.5
TPSA
283.7

LogP / Solubility

WLOGP
0.28
MLOGP
0.32
XLogP3
0.28
Consensus LogP
0.29
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble

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)
-7.04

Drug-likeness / Medicinal Chemistry

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

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