[email protected]
CAS 176226-39-4 8-Epi-Loganic acid-6′-O-β-D-glucoside molecular structure lightbox
CAS RN: 176226-39-4

8-Epi-Loganic acid-6′-O-β-D-glucoside

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260109 10mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS176226-39-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

176226-39-4 / (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Standard CAS: 176226-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176226-39-4
Multi CAS
No
Molecular Formula
C22H34O15
Molecular Weight
538.500000
Exact Mass
538.189770
SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C22H34O15/c1-6-9(24)2-7-8(19(31)32)4-33-20(12(6)7)37-22-18(30)16(28)14(26)11(36-22)5-34-21-17(29)15(27)13(25)10(3-23)35-21/h4,6-7,9-18,20-30H,2-3,5H2,1H3,(H,31,32)/t6-,7+,9-,10+,11+,12+,13+,14+,15-,16-,17+,18+,20-,21+,22-/m0/s1
InChIKey
XCXZPJYVZYGBQA-QKPADMPASA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.86
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
9
Molar refractivity
114.85
TPSA
245.29

LogP / Solubility

WLOGP
-4.41
MLOGP
-3.84
XLogP3
-3.9
Consensus LogP
-4.05
Log S (ESOL)
0.06
Class (ESOL)
Highly soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
Class (SILICOS-IT)
Very soluble

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)
-9.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us