Natural Product (NP) Details

General Information of the NP (ID: NP0854)
Name
Corilagin
Synonyms
Corilagin 23094-69-1 MFCD00238565 CHEBI:3884 CHEMBL449392
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Species Origin Phyllanthus emblica ...     Click to Show/Hide
Phyllanthus emblica
SuperKingdom: Eukaryota
Kingdom: Viridiplantae
Phylum: Tracheophyta
Class: Magnoliopsida
Order: Malpighiales
Family: Phyllanthaceae
Genus: Phyllanthus
Species: Phyllanthus emblica
Disease Colorectal cancer [ICD-11: 2B91] Investigative
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -7.202
 
MDCK Permeability
 -4.779
 
PAMPA
 +++
 
HIA
 - - -
 
Distribution
VDss
 -0.173
 
PPB
 67%
 
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
 4.018
 
T1/2
 4.333
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
C27H22O18
PubChem CID
73568
Canonical SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
InChI
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
InChIKey
TUSDEZXZIZRFGC-XIGLUPEJSA-N
CAS Number
2088321-44-0;23094-69-1
ChEBI ID
CHEBI:3884
Herb ID
HBIN000291
SymMap ID
SMCC000201
TCMSP ID
MOL005573
TTD Drug ID
D03SPJ
Target and Pathway
Target(s) Cyclin-dependent kinase 2 (CDK2)  Molecule Info 
Endoplasmic reticulum BiP (HSPA5)  Molecule Info