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CAS 124590-31-4 6”-O-MALONYLDAIDZIN molecular structure lightbox
CAS RN: 124590-31-4

6”-O-MALONYLDAIDZIN

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Batchno.20260603 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS124590-31-4
  • Purity/Analytical Methods: >99.0%
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124590-31-4 / 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

Standard CAS: 124590-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124590-31-4
Multi CAS
No
Molecular Formula
C24H22O12
Molecular Weight
502.400000
Exact Mass
502.111126
SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
InChI
InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1
InChIKey
MTXMHWSVSZKYBT-ASDZUOGYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
5
Molar refractivity
120.11
TPSA
193.19

LogP / Solubility

WLOGP
0.37
MLOGP
0.36
XLogP3
0.4
Consensus LogP
0.38
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-5.52

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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