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CAS 8047-15-2 Saponin molecular structure lightbox
CAS RN: 8047-15-2

Saponin

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250822 100g In stock Shanghai, Tianjin Inquiry
Batchno.20260430 1kg In stock Shanghai Inquiry
Batchno.20250901 25g In stock Shanghai, Tianjin Inquiry
Batchno.20250402 500g In stock Shanghai Inquiry
  • Product code: ICTS0019
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8047-15-2 / (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

Standard CAS: 8047-15-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
8047-15-2
Multi CAS
Yes
Molecular Formula
C55H86O24
Molecular Weight
1131.300000
Exact Mass
1130.550904
InChI
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1
InChIKey
AXNVHPCVMSNXNP-ZELRDNAQSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
79
Fraction Csp3
0.87
Rotatable bonds
14
H-bond acceptors
23
H-bond donors
13
Molar refractivity
269.01
TPSA
388.04

LogP / Solubility

WLOGP
-1.32
MLOGP
-1.05
XLogP3
0.7
Consensus LogP
-0.56
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
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)
-10.56

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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