NPs Basic Information

Name
Diaporisoindole B
Molecular Formula C25H29NO5
IUPAC Name*
(3R)-7-hydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)-2,3-dihydroisoindol-1-one
SMILES
CC1=CC(=C2C(=C1)OC[C@H](O2)C(C)(C)O)[C@H]3C4=C(C=CC(=C4C(=O)N3)O)CC=C(C)C
InChI
InChI=1S/C25H29NO5/c1-13(2)6-7-15-8-9-17(27)21-20(15)22(26-24(21)28)16-10-14(3)11-18-23(16)31-19(12-30-18)25(4,5)29/h6,8-11,19,22,27,29H,7,12H2,1-5H3,(H,26,28)/t19-,22-/m0/s1
InChIKey
FMZQVUPZAJIUSS-UGKGYDQZSA-N
Synonyms
Diaporisoindole B
CAS NA
PubChem CID 139051041
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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 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

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 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

NPs Physi-Chem Properties

Molecular Weight: 423.5 ALogp: 4.7
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 88.0 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.626

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.762 MDCK Permeability: 0.00001250
Pgp-inhibitor: 0.476 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.038 20% Bioavailability (F20%): 0.099
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 95.48%
Volume Distribution (VD): 0.629 Fu: 4.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.856 CYP1A2-substrate: 0.383
CYP2C19-inhibitor: 0.711 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.758 CYP2C9-substrate: 0.905
CYP2D6-inhibitor: 0.925 CYP2D6-substrate: 0.686
CYP3A4-inhibitor: 0.214 CYP3A4-substrate: 0.244

ADMET: Excretion

Clearance (CL): 10.75 Half-life (T1/2): 0.212

ADMET: Toxicity

hERG Blockers: 0.038 Human Hepatotoxicity (H-HT): 0.542
Drug-inuced Liver Injury (DILI): 0.788 AMES Toxicity: 0.066
Rat Oral Acute Toxicity: 0.12 Maximum Recommended Daily Dose: 0.444
Skin Sensitization: 0.535 Carcinogencity: 0.244
Eye Corrosion: 0.003 Eye Irritation: 0.073
Respiratory Toxicity: 0.198
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
D0Q0PR 0.283
D0F7CS 0.275
D04TDQ 0.250
D07MGA 0.248
D04UTT 0.244
D00NJL 0.242
D0L1JW 0.241
D0W7WC 0.235
D03DJL 0.228
D0L7AS 0.223
*Note: the compound similarity was calculated by RDKIT.