NPs Basic Information
|
Name |
1893A
|
| Molecular Formula | C14H14O3 | |
| IUPAC Name* |
5-[(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)methylidene]furan-2-one
|
|
| SMILES |
CC1C2C=CC=CC(O2)C1C=C1C=CC(=O)O1
|
|
| InChI |
InChI=1S/C14H14O3/c1-9-11(8-10-6-7-14(15)16-10)13-5-3-2-4-12(9)17-13/h2-9,11-13H,1H3/b10-8+/t9-,11+,12+,13-/m0/s1
|
|
| InChIKey |
YCZBPXQBANGRGF-SAPGUPSZSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 230.26 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.65 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.058 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.248 | Plasma Protein Binding (PPB): | 94.30% |
| Volume Distribution (VD): | 2.475 | Fu: | 4.57% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.443 | CYP1A2-substrate: | 0.1 |
| CYP2C19-inhibitor: | 0.094 | CYP2C19-substrate: | 0.156 |
| CYP2C9-inhibitor: | 0.172 | CYP2C9-substrate: | 0.16 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.455 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.35 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.359 | Half-life (T1/2): | 0.548 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.208 |
| Drug-inuced Liver Injury (DILI): | 0.074 | AMES Toxicity: | 0.629 |
| Rat Oral Acute Toxicity: | 0.754 | Maximum Recommended Daily Dose: | 0.943 |
| Skin Sensitization: | 0.541 | Carcinogencity: | 0.86 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.07 |
| Respiratory Toxicity: | 0.947 |
——————————————————————————————————————————
*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 | ||
 |
D0L1WV |  |
0.181 | ||||
|
D0Z8EX |  |
0.177 | ||||
|
D02FEM |  |
0.170 | ||||
|
D03KXY |  |
0.160 | ||||
|
D0K7LU |  |
0.153 | ||||
|
D0P1WA |  |
0.150 | ||||
|
D0WE3O |  |
0.147 | ||||
|
D0D5GG |  |
0.147 | ||||
|
D0M2MC |  |
0.145 | ||||
|
D08SKH |  |
0.145 | ||||