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CAS 20547-45-9 Paederoside molecular structure lightbox
CAS RN: 20547-45-9

Paederoside

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250712 100mg Out of stock Inquiry
Batchno.20250417 10mg In stock Shanghai Inquiry
Batchno.20250217 1mg In stock Shanghai Inquiry
Batchno.20260603 250mg In stock Shanghai Inquiry
Batchno.20250929 25mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS20547-45-9
  • Purity/Analytical Methods: >99.0%
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20547-45-9 / [(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate

Standard CAS: 20547-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20547-45-9
Multi CAS
No
Molecular Formula
C18H22O11S
Molecular Weight
446.400000
Exact Mass
446.088283
SMILES
CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
InChIKey
OJISWUQNQQWEND-FCVLBCLDSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
4
Molar refractivity
97.61
TPSA
161.21

LogP / Solubility

WLOGP
-1.36
MLOGP
-1.17
XLogP3
-1.5
Consensus LogP
-1.34
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
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)
-6.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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