CAS RN: 88901-42-2
Mogroside ⅢA1, Analytical reference
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: LINM889813
88901-42-2 / 2-[[6-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
88901-42-2
Multi CAS
Yes
Molecular Formula
C48H82O19
Molecular Weight
963.200000
Exact Mass
962.545030
InChI
InChI=1S/C48H82O19/c1-21(22-15-16-46(6)28-12-10-23-24(11-13-29(51)44(23,2)3)48(28,8)30(52)17-47(22,46)7)9-14-31(45(4,5)61)66-43-40(67-42-39(60)36(57)33(54)26(19-50)64-42)37(58)34(55)27(65-43)20-62-41-38(59)35(56)32(53)25(18-49)63-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3
InChIKey
DDDXYRAMQRKPDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
67
Fraction Csp3
0.96
Rotatable bonds
14
H-bond acceptors
19
H-bond donors
13
Molar refractivity
234.97
TPSA
318.37
LogP / Solubility
WLOGP
-1.06
MLOGP
-0.84
XLogP3
0.1
Consensus LogP
-0.6
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble
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)
-9.35
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
