Natural Product (NP) Details

General Information of the NP (ID: NP7822)
Name
Pancratistatin
Synonyms
Pancratistatin; 96203-70-2; CHEBI:7906; (+)-Pancratistatin; NSC349156; MLS002701837; (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one; SCHEMBL93612; CHEMBL419335; ZINC4097654; NSC-349156; SMP1_000217; NCI60_003105; B844009K070; C08535; Q7130395; [1,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-,
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Species Origin Pancratium littorale ...     Click to Show/Hide
Pancratium littorale
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Asparagales
Family: Amaryllidaceae
Genus: Hymenocallis
Species: Pancratium littorale
Disease Colorectal cancer [ICD-11: 2B91] Investigative [1]
Structure
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2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -6.083
 
MDCK Permeability
 -5.09
 
PAMPA
 +++
 
HIA
 ++
 
Distribution
VDss
 -0.17
 
PPB
 77.2%
 
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
 2.077
 
T1/2
 2.084
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
C14H15NO8
PubChem CID
441597
Canonical SMILES
C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O
InChI
1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1
InChIKey
VREZDOWOLGNDPW-ALTGWBOUSA-N
CAS Number
CAS 96203-70-2
ChEBI ID
CHEBI:7906
Herb ID
HBIN038757
SymMap ID
SMIT07151
TCMSP ID
MOL005379
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Tamoxifen      Breast cancer     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Biological
                    Regulation		 Increase ROS generation
                    In-vitro Model MCF-7 CVCL_0031 Invasive breast carcinoma Homo sapiens
                    Experimental
                    Result(s)		 In combination with the anti-estrogen Tamoxifen, PST had a synergic effect.
References
Reference 1 Pancratistatin Inhibits the Growth of Colorectal Cancer Cells by Inducing Apoptosis, Autophagy, and G2/M Cell Cycle Arrest. Med Sci Monit. 2019 Aug 12;25:6015-6022.
Reference 2 Synergy of Pancratistatin and Tamoxifen on breast cancer cells in inducing apoptosis by targeting mitochondria. Cancer Biol Ther. 2008 Mar;7(3):376-84.
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