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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.