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CAS 11027-63-7 Agnuside molecular structure lightbox
CAS RN: 11027-63-7

Agnuside

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  • Product code: starshine_CAS11027-63-7
  • Purity/Analytical Methods: >99.0%
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11027-63-7 / [(1S,4aR,5S,7aS)-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-7-yl]methyl 4-hydroxybenzoate

Agnuside | Buddlejoside A | (-)-Buddlejoside A

Standard CAS: 11027-63-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
11027-63-7
Multi CAS
Yes
Molecular Formula
C22H26O11
Molecular Weight
466.400000
Exact Mass
466.147512
SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
InChIKey
GLACGTLACKLUJX-QNAXTHAFSA-N
Synonyms
Agnuside Buddlejoside A (-)-Buddlejoside A JB24Q0OT9G CHEBI:2515

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
6
Molar refractivity
108.32
TPSA
175.37

LogP / Solubility

WLOGP
-1.23
MLOGP
-1.05
XLogP3
-1.1
Consensus LogP
-1.13
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-6.44

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
7.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (90.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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