CAS RN: 1415729-43-9
1,4-dihydroxy-2-carbomethoxy-3-prenylnaphthalene-1-O-β-D-glucopyranoside
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1415729-43-9
- Purity/Analytical Methods: >99.0%
1415729-43-9 / methyl 4-hydroxy-3-(3-methylbut-2-enyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
Basic Information
CAS
1415729-43-9
Multi CAS
No
Molecular Formula
C23H28O9
Molecular Weight
448.500000
Exact Mass
448.173332
SMILES
CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
InChI
InChI=1S/C23H28O9/c1-11(2)8-9-14-16(22(29)30-3)21(13-7-5-4-6-12(13)17(14)25)32-23-20(28)19(27)18(26)15(10-24)31-23/h4-8,15,18-20,23-28H,9-10H2,1-3H3/t15-,18-,19+,20-,23+/m1/s1
InChIKey
IQOUOKGRYANMMW-AUJACXKFSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
5
Molar refractivity
114.48
TPSA
145.91
LogP / Solubility
WLOGP
1.02
MLOGP
0.93
XLogP3
2.4
Consensus LogP
1.45
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-4.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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