CAS RN: 58108-99-9
Undulatoside A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS58108-99-9
- Purity/Analytical Methods: >99.0%
58108-99-9 / 5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Basic Information
CAS
58108-99-9
Multi CAS
Yes
Molecular Formula
C16H18O9
Molecular Weight
354.310000
Exact Mass
354.095082
InChI
InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKey
BYYDEEAJCDGLER-YMILTQATSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
83.28
TPSA
149.82
LogP / Solubility
WLOGP
-1.01
MLOGP
-0.87
Consensus LogP
-0.63
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-5.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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