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CAS 22255-29-4 Lucidin 3-O-glucoside molecular structure lightbox
CAS RN: 22255-29-4

Lucidin 3-O-glucoside

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2 package records0 with current stock2 grade groups
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Batchno.20250512 2mg Out of stock 15 business days Inquiry
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Batchno.20250827 2mg Out of stock Inquiry
  • Product code: starshine_CAS22255-29-4
  • Purity/Analytical Methods: >99.0%
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22255-29-4 / 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Standard CAS: 22255-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22255-29-4
Multi CAS
No
Molecular Formula
C21H20O10
Molecular Weight
432.400000
Exact Mass
432.105647
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H20O10/c22-6-11-12(30-21-20(29)19(28)18(27)13(7-23)31-21)5-10-14(17(11)26)16(25)9-4-2-1-3-8(9)15(10)24/h1-5,13,18-23,26-29H,6-7H2/t13-,18-,19+,20-,21-/m1/s1
InChIKey
HJEFZICGRGZBDD-PTKNJCLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
101.73
TPSA
173.98

LogP / Solubility

WLOGP
-1.16
MLOGP
-0.99
Consensus LogP
-0.72
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-6.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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