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CAS 882664-74-6 Polygalasaponin F molecular structure lightbox
CAS RN: 882664-74-6

Polygalasaponin F

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  • Product code: starshine_CAS882664-74-6
  • Purity/Analytical Methods: >99.0%
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882664-74-6 / [(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] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 882664-74-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
882664-74-6
Multi CAS
Yes
Molecular Formula
C53H86O23
Molecular Weight
1091.200000
Exact Mass
1090.555989
InChI
InChI=1S/C53H86O23/c1-22-40(73-43-37(65)31(59)26(58)20-69-43)36(64)39(67)44(70-22)74-41-35(63)33(61)28(19-55)72-46(41)76-47(68)53-14-12-48(2,3)16-24(53)23-8-9-30-49(4)17-25(57)42(75-45-38(66)34(62)32(60)27(18-54)71-45)50(5,21-56)29(49)10-11-52(30,7)51(23,6)13-15-53/h8,22,24-46,54-67H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChIKey
VRDCOPNSCZLBLD-JKVIPCSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Fraction Csp3
0.94
Rotatable bonds
11
H-bond acceptors
23
H-bond donors
14
Molar refractivity
258.19
TPSA
374.13

LogP / Solubility

WLOGP
-2.43
MLOGP
-2.03
XLogP3
-0.7
Consensus LogP
-1.72
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.06
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)
-11.1

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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