[email protected]
CAS 104513-86-2 Bayogenin 3-O-β-D-glucopyranoside molecular structure lightbox
CAS RN: 104513-86-2

Bayogenin 3-O-β-D-glucopyranoside

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250709 100mg Out of stock Inquiry
Batchno.20250624 25mg Out of stock Inquiry
  • Product code: starshine_CAS104513-86-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

104513-86-2 / (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-carboxylic acid

Arjunolic acid 3-glucoside | Bayogenin 3-O-beta-D-glucopyranoside | 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[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-carboxylic acid

Standard CAS: 104513-86-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104513-86-2
Multi CAS
Yes
Molecular Formula
C36H58O10
Molecular Weight
650.800000
Exact Mass
650.402998
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C
InChI
InChI=1S/C36H58O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)/t20-,21-,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1
InChIKey
ZOUJKJNUAOXJGL-WQMXAPTBSA-N
Synonyms
Arjunolic acid 3-glucoside Bayogenin 3-O-beta-D-glucopyranoside 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[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-carboxylic acid Bayogenin3-O-beta-D-glucopyranoside Bayogenin base + O-Hex

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.92
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
7
Molar refractivity
168.12
TPSA
177.14

LogP / Solubility

WLOGP
3
MLOGP
2.69
XLogP3
3.7
Consensus LogP
3.13
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.98
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)
-4.56

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