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CAS 266678-59-5 6′-O-beta-Apiofuranosylsweroside molecular structure lightbox
CAS RN: 266678-59-5

6′-O-beta-Apiofuranosylsweroside

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3 package records0 with current stock2 grade groups
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Batchno.20250611 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS266678-59-5
  • Purity/Analytical Methods: >99.0%
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266678-59-5 / (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

Standard CAS: 266678-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
266678-59-5
Multi CAS
No
Molecular Formula
C21H30O13
Molecular Weight
490.500000
Exact Mass
490.168641
SMILES
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O
InChI
InChI=1S/C21H30O13/c1-2-9-10-3-4-29-17(27)11(10)5-30-18(9)34-19-15(25)14(24)13(23)12(33-19)6-31-20-16(26)21(28,7-22)8-32-20/h2,5,9-10,12-16,18-20,22-26,28H,1,3-4,6-8H2/t9-,10+,12-,13-,14+,15-,16+,18+,19+,20-,21-/m1/s1
InChIKey
JNPXCTROEJQHKD-APAPHXOESA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.76
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
6
Molar refractivity
107.21
TPSA
193.83

LogP / Solubility

WLOGP
-3.13
MLOGP
-2.72
XLogP3
-2.7
Consensus LogP
-2.85
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-7.93

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
8.5

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