CAS RN: 158500-59-5
Cnidioside B Methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250727 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS158500-59-5
- Purity/Analytical Methods: >99.0%
158500-59-5 / methyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate
Basic Information
CAS
158500-59-5
Multi CAS
No
Molecular Formula
C19H24O10
Molecular Weight
412.400000
Exact Mass
412.136947
SMILES
COC1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)OC)C=CO2
InChI
InChI=1S/C19H24O10/c1-25-12(21)4-3-9-7-10-5-6-27-16(10)18(26-2)17(9)29-19-15(24)14(23)13(22)11(8-20)28-19/h5-7,11,13-15,19-20,22-24H,3-4,8H2,1-2H3/t11-,13-,14+,15-,19+/m1/s1
InChIKey
AARIHENRSOEJOC-DGQOTAAJSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
4
Molar refractivity
97.5
TPSA
148.05
LogP / Solubility
WLOGP
-0.27
MLOGP
-0.22
XLogP3
0.2
Consensus LogP
-0.1
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-5.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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