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CAS 882664-72-4 Polygalasaponin E molecular structure lightbox
CAS RN: 882664-72-4

Polygalasaponin E

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Batchno.20250215 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS882664-72-4
  • Purity/Analytical Methods: >99.0%
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882664-72-4 / (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Standard CAS: 882664-72-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
882664-72-4
Multi CAS
Yes
Molecular Formula
C47H74O19
Molecular Weight
943.100000
Exact Mass
942.482430
InChI
InChI=1S/C47H74O19/c1-20-34(64-37-32(55)28(51)24(50)19-61-37)31(54)33(56)38(62-20)65-35-30(53)29(52)25(18-48)63-39(35)66-41(60)47-14-12-42(2,3)16-22(47)21-8-9-26-43(4)17-23(49)36(57)46(7,40(58)59)27(43)10-11-45(26,6)44(21,5)13-15-47/h8,20,22-39,48-57H,9-19H2,1-7H3,(H,58,59)/t20-,22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39-,43+,44+,45+,46-,47-/m0/s1
InChIKey
AWUKSVPVFAMJKF-UCOQPZAKSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.91
Rotatable bonds
8
H-bond acceptors
18
H-bond donors
11
Molar refractivity
226.1
TPSA
312.05

LogP / Solubility

WLOGP
-0.16
MLOGP
-0.05
XLogP3
1.3
Consensus LogP
0.36
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
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)
-8.58

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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