Natural Product: ENC003718

NPs Basic Information

Download MOL File
Name
Phomopsichalasin G
Molecular Formula C28H37NO4
IUPAC Name*
(1S,2S,3E,5R,7R,9E,11S,12R,14R,15S,16R)-2,12-dihydroxy-16-[(2-hydroxyphenyl)methyl]-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
SMILES
C[C@@H]1C/C=C/[C@@H]2[C@H](C(=C)[C@@H]([C@H]3[C@]2([C@H](/C=C/[C@@H](C1)C)O)C(=O)N[C@@H]3CC4=CC=CC=C4O)C)O
InChI
InChI=1S/C28H37NO4/c1-16-8-7-10-21-26(32)19(4)18(3)25-22(15-20-9-5-6-11-23(20)30)29-27(33)28(21,25)24(31)13-12-17(2)14-16/h5-7,9-13,16-18,21-22,24-26,30-32H,4,8,14-15H2,1-3H3,(H,29,33)/b10-7+,13-12+/t16-,17+,18+,21-,22-,24+,25-,26+,28+/m1/s1
InChIKey
GPYFHLIYZCGNSD-YJZFUNBLSA-N
Synonyms
Phomopsichalasin G
CAS NA
PubChem CID 139586986
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cytochalasans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 451.6 ALogp: 3.9
HBD: 4 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 89.8 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.501

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.361 MDCK Permeability: 0.00000734
Pgp-inhibitor: 0.001 Pgp-substrate: 0.076
Human Intestinal Absorption (HIA): 0.622 20% Bioavailability (F20%): 0.806
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.179 Plasma Protein Binding (PPB): 87.34%
Volume Distribution (VD): 1.227 Fu: 2.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.214 CYP1A2-substrate: 0.099
CYP2C19-inhibitor: 0.456 CYP2C19-substrate: 0.494
CYP2C9-inhibitor: 0.776 CYP2C9-substrate: 0.536
CYP2D6-inhibitor: 0.222 CYP2D6-substrate: 0.408
CYP3A4-inhibitor: 0.91 CYP3A4-substrate: 0.179

ADMET: Excretion

Clearance (CL): 3.759 Half-life (T1/2): 0.232

ADMET: Toxicity

hERG Blockers: 0.173 Human Hepatotoxicity (H-HT): 0.762
Drug-inuced Liver Injury (DILI): 0.626 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.931 Maximum Recommended Daily Dose: 0.969
Skin Sensitization: 0.451 Carcinogencity: 0.118
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.972
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.