CAS RN: 82451-18-1
Jasminoside
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS82451-18-1
- Purity/Analytical Methods: >99.0%
82451-18-1 / (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
Basic Information
CAS
82451-18-1
Multi CAS
Yes
Molecular Formula
C26H30O13
Molecular Weight
550.500000
Exact Mass
550.168641
InChI
InChI=1S/C26H30O13/c1-35-20(29)11-16-15(9-10-36-19(28)8-7-14-5-3-2-4-6-14)25(37-13-17(16)24(33)34)39-26-23(32)22(31)21(30)18(12-27)38-26/h2-9,13,16,18,21-23,25-27,30-32H,10-12H2,1H3,(H,33,34)/b8-7+,15-9-/t16-,18+,21+,22-,23+,25-,26-/m0/s1
InChIKey
JGHUOJAZXGSFRI-HOWDAYCMSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
5
Molar refractivity
130.09
TPSA
198.51
LogP / Solubility
WLOGP
-0.51
MLOGP
-0.41
XLogP3
-0.6
Consensus LogP
-0.51
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-6.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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