Natural Product: ENC002971

NPs Basic Information

Download MOL File
Name
4-benzyl-9-[3-[(5-benzyl-3,6-dioxopiperazin-2-yl)methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Molecular Formula C40H36N6O4
IUPAC Name*
4-benzyl-9-[3-[(5-benzyl-3,6-dioxopiperazin-2-yl)methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES
C1C2C(=O)NC(C(=O)N2C3C1(C4=CC=CC=C4N3)C5=CC=CC6=C5NC=C6CC7C(=O)NC(C(=O)N7)CC8=CC=CC=C8)CC9=CC=CC=C9
InChI
InChI=1S/C40H36N6O4/c47-35-30(18-23-10-3-1-4-11-23)42-36(48)31(43-35)20-25-22-41-34-26(25)14-9-16-28(34)40-21-33-37(49)44-32(19-24-12-5-2-6-13-24)38(50)46(33)39(40)45-29-17-8-7-15-27(29)40/h1-17,22,30-33,39,41,45H,18-21H2,(H,42,48)(H,43,47)(H,44,49)
InChIKey
AWMBNXCUMNOLQI-UHFFFAOYSA-N
Synonyms
Asperazine; MLS005941360; SMR004614074
CAS NA
PubChem CID 72795133
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Pyrroloindoles
          • Direct Parent: Pyrroloindoles

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: 664.7 ALogp: 5.2
HBD: 5 HBA: 5
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 135.0 Aromatic Rings: 9
Heavy Atoms: 50 QED Weighted: 0.179

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.494 MDCK Permeability: 0.00008880
Pgp-inhibitor: 0.99 Pgp-substrate: 0.083
Human Intestinal Absorption (HIA): 0.986 20% Bioavailability (F20%): 0.973
30% Bioavailability (F30%): 0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 98.14%
Volume Distribution (VD): 0.764 Fu: 1.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.076
CYP2C19-inhibitor: 0.901 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.971 CYP2C9-substrate: 0.796
CYP2D6-inhibitor: 0.647 CYP2D6-substrate: 0.185
CYP3A4-inhibitor: 0.988 CYP3A4-substrate: 0.895

ADMET: Excretion

Clearance (CL): 2.339 Half-life (T1/2): 0.165

ADMET: Toxicity

hERG Blockers: 0.164 Human Hepatotoxicity (H-HT): 0.735
Drug-inuced Liver Injury (DILI): 0.853 AMES Toxicity: 0.228
Rat Oral Acute Toxicity: 0.993 Maximum Recommended Daily Dose: 0.844
Skin Sensitization: 0.123 Carcinogencity: 0.128
Eye Corrosion: 0.003 Eye Irritation: 0.004
Respiratory Toxicity: 0.045
*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
ENC004971 0.466 D02XIY 0.432
ENC001912 0.450 D0TV0C 0.411
ENC004531 0.450 D07DSQ 0.404
ENC004934 0.450 D0M2YE 0.367
ENC004891 0.446 D0X9PF 0.351
ENC001911 0.390 D0J7CP 0.333
ENC002149 0.377 D06TFE 0.330
ENC001481 0.376 D0J7XL 0.329
ENC003591 0.373 D0H3MG 0.326
ENC003424 0.361 D03DEI 0.299
*Note: the compound similarity was calculated by RDKIT.