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CAS 126223-29-8 agrimonolide-6-O-glucopyranoside molecular structure lightbox
CAS RN: 126223-29-8

agrimonolide-6-O-glucopyranoside

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS126223-29-8
  • Purity/Analytical Methods: >99.0%
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126223-29-8 / (3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one

Standard CAS: 126223-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126223-29-8
Multi CAS
No
Molecular Formula
C24H28O10
Molecular Weight
476.500000
Exact Mass
476.168247
SMILES
COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O2
InChI
InChI=1S/C24H28O10/c1-31-14-5-2-12(3-6-14)4-7-15-8-13-9-16(10-17(26)19(13)23(30)32-15)33-24-22(29)21(28)20(27)18(11-25)34-24/h2-3,5-6,9-10,15,18,20-22,24-29H,4,7-8,11H2,1H3/t15-,18+,20+,21-,22+,24+/m0/s1
InChIKey
GTNBYGORCDLAFG-KAJSMZSISA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
5
Molar refractivity
116.72
TPSA
155.14

LogP / Solubility

WLOGP
0.29
MLOGP
0.29
XLogP3
2.2
Consensus LogP
0.93
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-5.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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