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CAS 108524-93-2 Ilexsaponin A1 molecular structure lightbox
CAS RN: 108524-93-2

Ilexsaponin A1

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5 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260114 10mg In stock Shanghai Inquiry
Batchno.20250125 1mg In stock Shanghai Inquiry
Batchno.20260615 25mg Out of stock Inquiry
Batchno.20250221 50mg Out of stock Inquiry
Batchno.20250211 5mg Out of stock Inquiry
  • Product code: starshine_CAS108524-93-2
  • Purity/Analytical Methods: >99.0%
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108524-93-2 / (3S,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Standard CAS: 108524-93-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108524-93-2
Multi CAS
Yes
Molecular Formula
C36H56O11
Molecular Weight
664.800000
Exact Mass
664.382263
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22-,23+,24-,25+,26-,27-,28+,31-,32-,33-,34-,35-,36+/m1/s1
InChIKey
AWFZJSUJFSUBQU-MOJLLMCOSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
7
Molar refractivity
168.26
TPSA
194.21

LogP / Solubility

WLOGP
2.53
MLOGP
2.28
XLogP3
3.4
Consensus LogP
2.74
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
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
Yes
Log Kp (skin permeation)
-4.98

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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