CAS RN: 791849-22-4
Ophiopogonoside A
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: starshine_CAS791849-22-4
- Purity/Analytical Methods: >99.0%
791849-22-4 / (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,5R,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
791849-22-4
Multi CAS
Yes
Molecular Formula
C21H38O8
Molecular Weight
418.500000
Exact Mass
418.256668
InChI
InChI=1S/C21H38O8/c1-10(2)11-5-7-20(3)13(23)6-8-21(4,27)18(20)17(11)29-19-16(26)15(25)14(24)12(9-22)28-19/h10-19,22-27H,5-9H2,1-4H3/t11-,12+,13+,14+,15-,16+,17+,18-,19-,20-,21-/m0/s1
InChIKey
DQRUOTCFENUXKV-YQVANZONSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
6
Molar refractivity
103.66
TPSA
139.84
LogP / Solubility
WLOGP
-0.23
MLOGP
-0.18
XLogP3
0.4
Consensus LogP
0.0000
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-5.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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