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CAS 188894-19-1 Junipediol B 8-O-glucoside molecular structure lightbox
CAS RN: 188894-19-1

Junipediol B 8-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS188894-19-1
  • Purity/Analytical Methods: >99.0%
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188894-19-1 / (2R,3R,4S,5S,6R)-2-[2-(1,3-benzodioxol-5-yl)-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 188894-19-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188894-19-1
Multi CAS
No
Molecular Formula
C16H22O9
Molecular Weight
358.340000
Exact Mass
358.126382
SMILES
C1OC2=C(O1)C=C(C=C2)C(CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H22O9/c17-4-9(8-1-2-10-11(3-8)24-7-23-10)6-22-16-15(21)14(20)13(19)12(5-18)25-16/h1-3,9,12-21H,4-7H2/t9?,12-,13-,14+,15-,16-/m1/s1
InChIKey
YQZGDKAOATWZIG-YLHHEPAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
5
Molar refractivity
82.11
TPSA
138.07

LogP / Solubility

WLOGP
-1.69
MLOGP
-1.47
XLogP3
-1.2
Consensus LogP
-1.45
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.11

Drug-likeness / Medicinal Chemistry

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

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