[email protected]
CAS 109008-26-6 Ilexoside K molecular structure lightbox
CAS RN: 109008-26-6

Ilexoside K

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250801 10mg Out of stock Inquiry
  • Product code: starshine_CAS109008-26-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

109008-26-6 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Ilexsaponin B3 | Ilexoside K | IlexosideK

Standard CAS: 109008-26-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109008-26-6
Multi CAS
Yes
Molecular Formula
C47H76O18
Molecular Weight
929.100000
Exact Mass
928.503166
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](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-39-35(57)33(55)31(53)25(19-49)62-39)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)63-40-36(29(51)23(50)20-60-40)64-38-34(56)32(54)30(52)24(18-48)61-38/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,43-,44+,45+,46+,47-/m0/s1
InChIKey
WICIOAMNFCXLEV-DYNXRCEFSA-N
Synonyms
Ilexsaponin B3 Ilexoside K IlexosideK orb1684526 DTXSID401349338

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
0.94
Rotatable bonds
8
H-bond acceptors
18
H-bond donors
11
Molar refractivity
225.55
TPSA
294.98

LogP / Solubility

WLOGP
-0.25
MLOGP
-0.13
XLogP3
1
Consensus LogP
0.21
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
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)
-8.56

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

Customers Also Viewed

Get In Touch

Contact Us