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CAS 98891-41-9 Pseudolaric acid B-O-β-D-glucopyranoside, Analytical reference molecular structure lightbox
CAS RN: 98891-41-9

Pseudolaric acid B-O-β-D-glucopyranoside, Analytical reference

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  • Product code: LINP889837
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98891-41-9 / methyl (1R,7S,8S,9R)-7-acetyloxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate

Standard CAS: 98891-41-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98891-41-9
Multi CAS
Yes
Molecular Formula
C29H38O13
Molecular Weight
594.600000
Exact Mass
594.231241
InChI
InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19+,20-,21+,22-,25+,27-,28-,29+/m1/s1
InChIKey
UUDZDKPKXAEKLA-YHLOYHKPSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.66
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
4
Molar refractivity
140.86
TPSA
195.35

LogP / Solubility

WLOGP
0.13
MLOGP
0.16
XLogP3
0.5
Consensus LogP
0.26
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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)
-6.26

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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