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CAS 1442113-42-9 7,3′-dihydroxy flavanone-4′-O-β-D-glucopyranoside molecular structure lightbox
CAS RN: 1442113-42-9

7,3′-dihydroxy flavanone-4′-O-β-D-glucopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1442113-42-9
  • Purity/Analytical Methods: >99.0%
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1442113-42-9 / 7-hydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

Standard CAS: 1442113-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1442113-42-9
Multi CAS
No
Molecular Formula
C21H22O10
Molecular Weight
434.400000
Exact Mass
434.121297
SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-14-4-1-9(5-13(14)25)15-7-12(24)11-3-2-10(23)6-16(11)29-15/h1-6,15,17-23,25-28H,7-8H2/t15?,17-,18-,19+,20-,21-/m1/s1
InChIKey
IZSIDOQEKACQPC-UZQFATADSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
102.93
TPSA
166.14

LogP / Solubility

WLOGP
-0.02
MLOGP
0.01
Consensus LogP
0.0000
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-5.38

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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