Natural Product (NP) Details

General Information of the NP (ID: NP0867)
Name
Astragaloside II
Synonyms
Astragaloside II 84676-89-1 Astrasieversianin VIII NSC-641295 0K5J34DHEN
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Species Origin Astragalus membranaceus ...     Click to Show/Hide
Astragalus membranaceus
SuperKingdom: Eukaryota
Kingdom: Viridiplantae
Phylum: Tracheophyta
Class: Magnoliopsida
Order: Fabales
Family: Fabaceae
Genus: Astragalus
Species: Astragalus membranaceus
Disease Ovarian cancer [ICD-11: 2C73] Investigative
Structure
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2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -5.966
 
MDCK Permeability
 -5.224
 
PAMPA
 +++
 
HIA
 - - -
 
Distribution
VDss
 -0.474
 
PPB
 53.8%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 - - -
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 - - -
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 - - -
CYP3A4 inhibitor
 -
CYP3A4 substrate
 -
CYP2B6 inhibitor
 +
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 - -
HLM Stability
 - - -
 
Excretion
CLplasma
 1.183
 
T1/2
 3.116
Toxicity
DILI
 +
 
Rat Oral Acute Toxicity
 - - -
 
FDAMDD
 - - -
 
Respiratory
 - - -
 
Human Hepatotoxicity
 +
 
Ototoxicity
 +++
 
Drug-induced Nephrotoxicity
 +++
 
Drug-induced Neurotoxicity
 - - -
 
Hematotoxicity
 -
 
Genotoxicity
 -
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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Formula
C43H70O15
PubChem CID
13996693
Canonical SMILES
CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O
InChI
InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1
InChIKey
AYWNHWGQTMCQIV-PENCHUSISA-N
CAS Number
84676-89-1
ChEBI ID
CHEBI:91026
Herb ID
HBIN000067
SymMap ID
SMCC000098
TCMSP ID
MOL000815
Target and Pathway
Target(s) Apoptosis inhibitor 1 (hIAP1)  Molecule Info