CAS RN: 14259-45-1
ASPERULOSIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS14259-45-1
- Purity/Analytical Methods: >99.0%
14259-45-1 / [(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 acetate
Basic Information
CAS
14259-45-1
Multi CAS
No
Molecular Formula
C18H22O11
Molecular Weight
414.400000
Exact Mass
414.116212
SMILES
CC(=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/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
InChIKey
IBIPGYWNOBGEMH-DILZHRMZSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
4
Molar refractivity
89.38
TPSA
161.21
LogP / Solubility
WLOGP
-2.3
MLOGP
-1.99
XLogP3
-2.4
Consensus LogP
-2.23
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
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)
-6.88
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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