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CAS 102130-43-8 ATRACTYLOSIDE POTASSIUM SALT molecular structure lightbox
CAS RN: 102130-43-8

ATRACTYLOSIDE POTASSIUM SALT

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  • Product code: starshine_CAS102130-43-8
  • Purity/Analytical Methods: >99.0%
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102130-43-8 / dipotassium;[(2S,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate

Atractyloside potassium salt | RefChem:560329 | 634-446-8

Standard CAS: 102130-43-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102130-43-8
Multi CAS
Yes
Molecular Formula
C30H44K2O16S2
Molecular Weight
803.000000
Exact Mass
802.134491
SMILES
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]
InChI
InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17+,18+,19+,20+,21-,23+,24-,25+,26-,28-,29+,30+;;/m0../s1
InChIKey
IUCNQFHEWLYECJ-DRMNZGOTSA-L
Synonyms
Atractyloside potassium salt RefChem:560329 634-446-8 CHEMBL2028191

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.87
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
3
Molar refractivity
158.7
TPSA
255.38

LogP / Solubility

WLOGP
-5.01
MLOGP
-4.34
XLogP3
-5.01
Consensus LogP
-4.79
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-11.18

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
10

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501

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