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CAS 2170444-56-9 Myricetin 3,7,3′-trimethyl ether 5′-O-glucoside molecular structure lightbox
CAS RN: 2170444-56-9

Myricetin 3,7,3′-trimethyl ether 5′-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260211 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2170444-56-9
  • Purity/Analytical Methods: >99.0%
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2170444-56-9 / 5-hydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,7-dimethoxychromen-4-one

Standard CAS: 2170444-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2170444-56-9
Multi CAS
No
Molecular Formula
C24H26O13
Molecular Weight
522.500000
Exact Mass
522.137341
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)O
InChI
InChI=1S/C24H26O13/c1-32-10-6-11(26)16-12(7-10)35-22(23(34-3)19(16)29)9-4-13(33-2)17(27)14(5-9)36-24-21(31)20(30)18(28)15(8-25)37-24/h4-7,15,18,20-21,24-28,30-31H,8H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
InChIKey
GGJSXKJJWMXCEM-OZJWLQQPSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
6
Molar refractivity
125.3
TPSA
197.74

LogP / Solubility

WLOGP
0.08
MLOGP
0.11
XLogP3
1
Consensus LogP
0.4
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-5.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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