Natural Product (NP) Details

General Information of the NP (ID: NP0839)
Name
Pentagalloyl glucose (PGG)
Synonyms
SAFFRON POWDER NSGCLTHKBMQHCS-JZMHVEKSSA-N
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Species Origin Rhus chinensis ...     Click to Show/Hide
Rhus chinensis
SuperKingdom: Eukaryota
Kingdom: Viridiplantae
Phylum: Tracheophyta
Class: Magnoliopsida
Order: Sapindales
Family: Anacardiaceae
Genus: Rhus
Species: Rhus chinensis
Disease Hepatocellular carcinoma [ICD-11: 2C12] Investigative
Structure
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2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -8.02
 
MDCK Permeability
 -4.591
 
PAMPA
 +++
 
HIA
 - - -
 
Distribution
VDss
 -0.185
 
PPB
 72.1%
 
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
 6.89
 
T1/2
 3.962
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
C43H44O24
PubChem CID
131674692
Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
InChI
InChI=1S/C43H44O24/c44-14-24-30(52)32(54)34(56)40(64-24)66-42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)67-41-35(57)33(55)31(53)25(15-45)65-41/h1-12,20,24-25,30-35,40-41,44-49,51-57,62-63H,13-15H2/b11-5+,12-6+,26-22-,27-23+/t20?,24-,25-,30-,31-,32+,33+,34-,35-,40+,41+,42?,43?/m1/s1
InChIKey
NSGCLTHKBMQHCS-JZMHVEKSSA-N
CAS Number
14937-32-7
ChEBI ID
CHEBI:18082
Target and Pathway
Target(s) Apoptosis regulator BAX (BAX)  Molecule Info 
Apoptosis regulator Bcl-2 (BCL-2)  Molecule Info