NPs Basic Information
|
Name |
Spirobrocazine C
|
| Molecular Formula | C18H14N2O4 | |
| IUPAC Name* |
(2R,6'Z)-6'-[(2-hydroxyphenyl)methylidene]spiro[3H-1-benzofuran-2,3'-piperazine]-2',5'-dione
|
|
| SMILES |
C1C2=CC=CC=C2O[C@@]13C(=O)N/C(=C\C4=CC=CC=C4O)/C(=O)N3
|
|
| InChI |
InChI=1S/C18H14N2O4/c21-14-7-3-1-5-11(14)9-13-16(22)20-18(17(23)19-13)10-12-6-2-4-8-15(12)24-18/h1-9,21H,10H2,(H,19,23)(H,20,22)/b13-9-/t18-/m1/s1
|
|
| InChIKey |
OMZTVPPJRIMQEW-YVJSUPCUSA-N
|
|
| Synonyms |
Spirobrocazine C; CHEMBL4578474; J3.558.894I
|
|
| CAS | NA | |
| PubChem CID | 132600336 | |
| ChEMBL ID | CHEMBL4578474 |
*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: | 322.3 | ALogp: | 2.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.699 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.043 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0.036 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.07 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.601 | Plasma Protein Binding (PPB): | 95.26% |
| Volume Distribution (VD): | 0.311 | Fu: | 4.46% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.29 | CYP1A2-substrate: | 0.274 |
| CYP2C19-inhibitor: | 0.562 | CYP2C19-substrate: | 0.188 |
| CYP2C9-inhibitor: | 0.68 | CYP2C9-substrate: | 0.958 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.54 |
| CYP3A4-inhibitor: | 0.374 | CYP3A4-substrate: | 0.687 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.753 | Half-life (T1/2): | 0.9 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.293 |
| Drug-inuced Liver Injury (DILI): | 0.967 | AMES Toxicity: | 0.102 |
| Rat Oral Acute Toxicity: | 0.376 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.093 | Carcinogencity: | 0.704 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.015 |
——————————————————————————————————————————
*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 | ||
| ENC003439 |  |
0.505 | D0E4DW |  |
0.378 | ||
| ENC003438 |  |
0.388 | D0QL3P |  |
0.337 | ||
| ENC004892 |  |
0.372 | D08CCE |  |
0.330 | ||
| ENC000171 |  |
0.370 | D06FES |  |
0.327 | ||
| ENC004650 |  |
0.365 | D0Y0JH |  |
0.326 | ||
| ENC004648 |  |
0.351 | D08FTG |  |
0.326 | ||
| ENC003110 |  |
0.347 | D02TJS |  |
0.321 | ||
| ENC002717 |  |
0.343 | D0QV5T |  |
0.316 | ||
| ENC003390 |  |
0.340 | D0E3OF |  |
0.314 | ||
| ENC003111 |  |
0.340 | D04QZD |  |
0.309 | ||