CAS RN: 142506-26-1
3′,4′,5,7-Tetrahydroxy-3-(β-D-galactopyranosyloxy)anthocyanidin
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS142506-26-1
- Purity/Analytical Methods: >99.0%
142506-26-1 / (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
142506-26-1
Multi CAS
No
Molecular Formula
C21H21O11+
Molecular Weight
449.400000
Exact Mass
449.108386
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
InChIKey
RKWHWFONKJEUEF-WVXKDWSHSA-O
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
8
Molar refractivity
107.11
TPSA
191.6
LogP / Solubility
WLOGP
0.38
MLOGP
0.37
XLogP3
0.38
Consensus LogP
0.38
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-5.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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