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CAS 2222365-74-2 Viburnumoside molecular structure lightbox
CAS RN: 2222365-74-2

Viburnumoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260512 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2222365-74-2
  • Purity/Analytical Methods: >99.0%
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2222365-74-2 / (1R,2S,6R,7S,12S)-2,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-14-oxatetracyclo[8.8.0.02,7.012,16]octadeca-10,16-dien-15-one

Standard CAS: 2222365-74-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2222365-74-2
Multi CAS
No
Molecular Formula
C26H38O8
Molecular Weight
478.600000
Exact Mass
478.256668
SMILES
C[C@]1(CCC[C@@]2([C@@H]1CCC3=C[C@@H]4COC(=O)C4=CC[C@H]32)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C26H38O8/c1-25(13-33-24-22(30)21(29)20(28)18(11-27)34-24)8-3-9-26(2)17-6-5-16-15(12-32-23(16)31)10-14(17)4-7-19(25)26/h5,10,15,17-22,24,27-30H,3-4,6-9,11-13H2,1-2H3/t15-,17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1
InChIKey
GUKUMBOYJBDXQC-KLRCPUAZSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.81
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
121.23
TPSA
125.68

LogP / Solubility

WLOGP
1.46
MLOGP
1.31
XLogP3
2
Consensus LogP
1.59
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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