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CAS 61117-89-3 Epipterosin L 2′-O-glucoside molecular structure lightbox
CAS RN: 61117-89-3

Epipterosin L 2′-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250815 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS61117-89-3
  • Purity/Analytical Methods: >99.0%
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61117-89-3 / (2S,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one

Standard CAS: 61117-89-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61117-89-3
Multi CAS
Yes
Molecular Formula
C21H30O9
Molecular Weight
426.500000
Exact Mass
426.188983
InChI
InChI=1S/C21H30O9/c1-9-6-12-14(19(28)21(3,8-23)18(12)27)10(2)11(9)4-5-29-20-17(26)16(25)15(24)13(7-22)30-20/h6,13,15-18,20,22-27H,4-5,7-8H2,1-3H3
InChIKey
VAENVHFVXODVEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
6
Molar refractivity
103.82
TPSA
156.91

LogP / Solubility

WLOGP
-1.11
MLOGP
-0.95
XLogP3
-0.5
Consensus LogP
-0.85
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately 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)
-6.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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