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CAS 25368-11-0 asperulosidic acid molecular structure lightbox
CAS RN: 25368-11-0

asperulosidic acid

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Batchno.20250323 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS25368-11-0
  • Purity/Analytical Methods: >99.0%
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25368-11-0 / (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

Standard CAS: 25368-11-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25368-11-0
Multi CAS
No
Molecular Formula
C18H24O12
Molecular Weight
432.400000
Exact Mass
432.126776
SMILES
CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
InChIKey
DGDWCRWJRNMRKX-DILZHRMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
6
Molar refractivity
93.15
TPSA
192.44

LogP / Solubility

WLOGP
-2.78
MLOGP
-2.41
XLogP3
-3.2
Consensus LogP
-2.8
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.89
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)
-7.33

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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