Natural Product: ENC001074

NPs Basic Information

Download MOL File
Name
Angustine
Molecular Formula C20H15N3O
IUPAC Name*
19-ethenyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
SMILES
C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
InChI
InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2
InChIKey
FACXQEOSOVJIPD-UHFFFAOYSA-N
Synonyms
Angustine; 40041-96-1; ACon1_001438; C09032; 19-ethenyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one; AC1L9C1T; Angustin; SureCN2953015; CHEBI:2725; SCHEMBL2953015; DTXSID20193105; BRD-K36899820-001-01-4; Q27105783; Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro-
CAS 40041-96-1
PubChem CID 441983
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Pyridoindoles
          • Direct Parent: Beta carbolines

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: 313.4 ALogp: 3.1
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 49.0 Aromatic Rings: 5
Heavy Atoms: 24 QED Weighted: 0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.173 MDCK Permeability: 0.00001540
Pgp-inhibitor: 0.998 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.042
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.785 Plasma Protein Binding (PPB): 95.46%
Volume Distribution (VD): 1.435 Fu: 2.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.987 CYP1A2-substrate: 0.619
CYP2C19-inhibitor: 0.881 CYP2C19-substrate: 0.122
CYP2C9-inhibitor: 0.831 CYP2C9-substrate: 0.926
CYP2D6-inhibitor: 0.757 CYP2D6-substrate: 0.917
CYP3A4-inhibitor: 0.92 CYP3A4-substrate: 0.345

ADMET: Excretion

Clearance (CL): 6.421 Half-life (T1/2): 0.162

ADMET: Toxicity

hERG Blockers: 0.633 Human Hepatotoxicity (H-HT): 0.803
Drug-inuced Liver Injury (DILI): 0.899 AMES Toxicity: 0.958
Rat Oral Acute Toxicity: 0.456 Maximum Recommended Daily Dose: 0.915
Skin Sensitization: 0.638 Carcinogencity: 0.719
Eye Corrosion: 0.003 Eye Irritation: 0.181
Respiratory Toxicity: 0.97
*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
ENC002323 0.390 D05MQK 0.316
ENC002154 0.371 D0U7GP 0.283
ENC002939 0.349 D01JGV 0.283
ENC000663 0.346 D06GKN 0.279
ENC006010 0.345 D08VRO 0.275
ENC002699 0.319 D01SHZ 0.264
ENC000858 0.319 D0H4JM 0.261
ENC003571 0.316 D0Z5OV 0.257
ENC002926 0.315 D0O7JW 0.257
ENC004695 0.312 D0R1JV 0.256
*Note: the compound similarity was calculated by RDKIT.