CAS RN: 98891-44-2
Pseudolaric Acid A-O-beta-D-glucopyranoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS98891-44-2
- Purity/Analytical Methods: >99.0%
98891-44-2 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
Basic Information
CAS
98891-44-2
Multi CAS
Yes
Molecular Formula
C28H38O11
Molecular Weight
550.600000
Exact Mass
550.241412
InChI
InChI=1S/C28H38O11/c1-15-7-11-27-12-9-19(28(27,13-8-15)38-17(3)30)26(4,39-25(27)35)10-5-6-16(2)23(34)37-24-22(33)21(32)20(31)18(14-29)36-24/h5-7,10,18-22,24,29,31-33H,8-9,11-14H2,1-4H3/b10-5+,16-6+/t18-,19+,20-,21+,22-,24+,26-,27-,28+/m1/s1
InChIKey
IVYWRYGMQNKDQB-VHJBJYHKSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Fraction Csp3
0.68
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
4
Molar refractivity
134.52
TPSA
169.05
LogP / Solubility
WLOGP
0.98
MLOGP
0.9
XLogP3
0.9
Consensus LogP
0.93
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-5.39
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
10
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