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CAS 128-57-4 Sennoside B molecular structure lightbox
CAS RN: 128-57-4

Sennoside B

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  • Product code: starshine_CAS128-57-4
  • Purity/Analytical Methods: >99.0%
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128-57-4 / (9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

Standard CAS: 128-57-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
128-57-4
Multi CAS
No
Molecular Formula
C42H38O20
Molecular Weight
862.700000
Exact Mass
862.195644
SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
InChI
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
InChIKey
IPQVTOJGNYVQEO-AIFLABODSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
18
H-bond donors
12
Molar refractivity
202.36
TPSA
347.96

LogP / Solubility

WLOGP
-1.1
MLOGP
-0.88
XLogP3
1.2
Consensus LogP
-0.26
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
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)
-8.76

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (40%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (40%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501

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