CAS RN: 83946-90-1
(E)-6-O-(p-coumaroyl)scandoside methyl ester
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS83946-90-1
- Purity/Analytical Methods: >99.0%
83946-90-1 / methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Basic Information
CAS
83946-90-1
Multi CAS
Yes
Molecular Formula
C26H30O13
Molecular Weight
550.500000
Exact Mass
550.168641
InChI
InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4+/t16-,17-,19-,20+,21-,22+,23-,25+,26+/m1/s1
InChIKey
ABYPZHZWILXERF-BYMAQSFPSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
6
Molar refractivity
128.99
TPSA
201.67
LogP / Solubility
WLOGP
-1.29
MLOGP
-1.09
XLogP3
-1.1
Consensus LogP
-1.16
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-6.99
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
9
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