NPs Basic Information

Name
armochaetoglobosin I
Molecular Formula C32H40N2O4
IUPAC Name*
5,6-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,20-dione
SMILES
CC1=CC2C=CCC(C)C=C(C)C(O)C(O)CCC(=O)C23C(=O)NC(Cc2c[nH]c4ccccc24)C3C1C
InChI
InChI=1S/C32H40N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26-27,29-30,33,35,37H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7+,20-14+/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1
InChIKey
PIJSZACUNSKNMK-RUKWKZBOSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

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: 516.68 ALogp: 4.6
HBD: 4 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 102.4 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.33

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.923 MDCK Permeability: 0.00000497
Pgp-inhibitor: 0.601 Pgp-substrate: 0.907
Human Intestinal Absorption (HIA): 0.065 20% Bioavailability (F20%): 0.038
30% Bioavailability (F30%): 0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.879 Plasma Protein Binding (PPB): 95.02%
Volume Distribution (VD): 1.311 Fu: 3.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.041 CYP1A2-substrate: 0.716
CYP2C19-inhibitor: 0.742 CYP2C19-substrate: 0.697
CYP2C9-inhibitor: 0.476 CYP2C9-substrate: 0.942
CYP2D6-inhibitor: 0.405 CYP2D6-substrate: 0.855
CYP3A4-inhibitor: 0.944 CYP3A4-substrate: 0.692

ADMET: Excretion

Clearance (CL): 11.642 Half-life (T1/2): 0.072

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.388
Drug-inuced Liver Injury (DILI): 0.129 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.84 Maximum Recommended Daily Dose: 0.781
Skin Sensitization: 0.024 Carcinogencity: 0.031
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.947
*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.