NPs Basic Information
|
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: |
|
|
|---|
——————————————————————————————————————————
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 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: | 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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002940 |  |
0.449 | D08FTG |  |
0.356 | ||
| ENC003272 |  |
0.434 | D0QL3P |  |
0.337 | ||
| ENC006010 |  |
0.425 | D0B1FE |  |
0.333 | ||
| ENC001979 |  |
0.425 | D06UDO |  |
0.320 | ||
| ENC005478 |  |
0.425 | D0G9YH |  |
0.319 | ||
| ENC004606 |  |
0.402 | D02TJS |  |
0.309 | ||
| ENC004605 |  |
0.402 | D0DV3O |  |
0.303 | ||
| ENC004646 |  |
0.402 | D00TLN |  |
0.302 | ||
| ENC004647 |  |
0.402 | D06ZEE |  |
0.301 | ||
| ENC004267 |  |
0.402 | D0G3AQ |  |
0.299 | ||