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CAS 20736-08-7 Saikosaponin C molecular structure lightbox
CAS RN: 20736-08-7

Saikosaponin C

Product Availability

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250328 100mg In stock Shanghai Inquiry
Batchno.20251022 250mg Out of stock Inquiry
Batchno.20250804 25mg Out of stock Inquiry
Batchno.20250617 50mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250828 20mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTA3189
  • Purity/Analytical Methods: >98.0%(HPLC)
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20736-08-7 / (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 20736-08-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20736-08-7
Multi CAS
No
Molecular Formula
C48H78O17
Molecular Weight
927.100000
Exact Mass
926.523901
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(C[C@@H]([C@@]8([C@H]6CC(CC8)(C)C)CO7)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1
InChIKey
VJEMOEYSQDKAQF-JDRYWMLESA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
0.96
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
10
Molar refractivity
228.05
TPSA
266.91

LogP / Solubility

WLOGP
0.63
MLOGP
0.64
XLogP3
1.6
Consensus LogP
0.96
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
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)
-7.93

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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