Natural Product (NP) Details

General Information of the NP (ID: NP0833)
Name
Physachenolide C
Synonyms
CHEMBL3605565 Physachenolide C SCHEMBL20733478 BDBM50616255 HY-152245
    Click to Show/Hide
Species Origin Physalis angulata ...     Click to Show/Hide
Physalis angulata
SuperKingdom: Eukaryota
Kingdom: Viridiplantae
Phylum: Tracheophyta
Class: Magnoliopsida
Order: Solanales
Family: Solanaceae
Genus: Physalis
Species: Physalis angulata
Disease Melanoma [ICD-11: 2C30] Investigative
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -4.859
 
MDCK Permeability
 -4.431
 
PAMPA
 +++
 
HIA
 - - -
 
Distribution
VDss
 0.061
 
PPB
 87.7%
 
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
 2.484
 
T1/2
 3.017
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.
    Click to Show/Hide
    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
C30H40O9
PubChem CID
122186568
Canonical SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)COC(=O)C)O)O)O)C
InChI
InChI=1S/C30H40O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h6-7,19-20,22-23,34-36H,8-15H2,1-5H3/t19-,20+,22+,23+,25-,26-,27+,28+,29+,30+/m0/s1
InChIKey
GKMMNQCWGZRQTN-XVRWHRFDSA-N
Target and Pathway
Target(s) Crk-like protein (CRKL)  Molecule Info 
HUMAN bromodomain-containing protein 4 (BRD4)  Molecule Info