CAS RN: 24512-62-7
Gardenoside
Product Availability
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6 package records5 with current stock2 grade groups
- Product code: starshine_CAS24512-62-7
- Purity/Analytical Methods: >99.0%
24512-62-7 / methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
Basic Information
CAS
24512-62-7
Multi CAS
No
Molecular Formula
C17H24O11
Molecular Weight
404.400000
Exact Mass
404.131862
SMILES
COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3
InChIKey
XJMPAUZQVRGFRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
6
Molar refractivity
87.98
TPSA
175.37
LogP / Solubility
WLOGP
-3.26
MLOGP
-2.84
XLogP3
-2.8
Consensus LogP
-2.97
Log S (ESOL)
0.04
Class (ESOL)
Highly soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.18
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)
-7.5
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
7
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