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CAS 133360-42-6 Eriodictyol 7-O-methylglucuronide molecular structure lightbox
CAS RN: 133360-42-6

Eriodictyol 7-O-methylglucuronide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260612 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS133360-42-6
  • Purity/Analytical Methods: >99.0%
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133360-42-6 / methyl (2S,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

Standard CAS: 133360-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133360-42-6
Multi CAS
No
Molecular Formula
C22H22O12
Molecular Weight
478.400000
Exact Mass
478.111126
SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C22H22O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)32-9-5-12(25)16-13(26)7-14(33-15(16)6-9)8-2-3-10(23)11(24)4-8/h2-6,14,17-20,22-25,27-29H,7H2,1H3/t14-,17-,18-,19+,20-,22+/m0/s1
InChIKey
OIGNHVRXJGPBJV-QBUJOIIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
6
Molar refractivity
109.52
TPSA
192.44

LogP / Solubility

WLOGP
-0.13
MLOGP
-0.08
XLogP3
0.8
Consensus LogP
0.2
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-5.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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