Natural Product: ENC000886

NPs Basic Information

Download MOL File
Name
Auranthine
Molecular Formula C19H14N4O2
IUPAC Name*
2,10,15,23-tetrazapentacyclo[12.9.0.02,11.04,9.017,22]tricosa-1(23),4,6,8,10,17,19,21-octaene-3,16-dione
SMILES
C1CC2=NC3=CC=CC=C3C(=O)N2C4=NC5=CC=CC=C5C(=O)NC41
InChI
InChI=1S/C19H14N4O2/c24-18-11-5-1-3-7-13(11)21-17-15(22-18)9-10-16-20-14-8-4-2-6-12(14)19(25)23(16)17/h1-8,15H,9-10H2,(H,22,24)
InChIKey
QSYOIPMDADNFRO-UHFFFAOYSA-N
Synonyms
Auranthine; 107290-05-1; 2,10,15,23-tetrazapentacyclo[12.9.0.02,11.04,9.017,22]tricosa-1(23),4,6,8,10,17,19,21-octaene-3,16-dione; (-)-6,7,7a,8-Tetrahydroquinazolino(3',2':1,6)pyrido(2,3-b)(1,4)benzodiazepine-9,16-dione; MLS000877005; Quinazolino(3',2':1,6)pyrido(2,3-b)(1,4)benzodiazepine-9,16-dione, 6,7,7a,8-tetrahydro-, (-)-; MEGxm0_000062; CHEMBL1339332; SCHEMBL19817121; ACon0_001423; ACon1_002172; DTXSID10910282; CHEBI:181582; HMS2270I18; NCGC00179759-02; SMR000440632; BRD-A51491846-001-01-2; Q15410257; NCGC00179759-02_C19H14N4O2_Quinazolino[3',2':1,6]pyrido[2,3-b][1,4]benzodiazepine-9,16-dione, 6,7,7a,8-tetrahydro-
CAS 107290-05-1
PubChem CID 130919
ChEMBL ID CHEMBL1339332
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzodiazepines
        • Subclass: 1,4-benzodiazepines
          • Direct Parent: 1,4-benzodiazepines

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: 330.3 ALogp: 1.5
HBD: 1 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 74.1 Aromatic Rings: 5
Heavy Atoms: 25 QED Weighted: 0.688

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.022 MDCK Permeability: 0.00000846
Pgp-inhibitor: 0.037 Pgp-substrate: 0.77
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.11
30% Bioavailability (F30%): 0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.206 Plasma Protein Binding (PPB): 96.43%
Volume Distribution (VD): 0.587 Fu: 2.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.92 CYP1A2-substrate: 0.446
CYP2C19-inhibitor: 0.439 CYP2C19-substrate: 0.278
CYP2C9-inhibitor: 0.588 CYP2C9-substrate: 0.393
CYP2D6-inhibitor: 0.349 CYP2D6-substrate: 0.856
CYP3A4-inhibitor: 0.472 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 5.118 Half-life (T1/2): 0.525

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.882
Drug-inuced Liver Injury (DILI): 0.624 AMES Toxicity: 0.973
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.877
Skin Sensitization: 0.585 Carcinogencity: 0.949
Eye Corrosion: 0.003 Eye Irritation: 0.199
Respiratory Toxicity: 0.775
*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.