NPs Basic Information
|
Name |
spiropreussione A
|
| Molecular Formula | C19H12O5 | |
| IUPAC Name* |
NA
|
|
| SMILES |
C1=CC2=C3C(=C1)OC4(C=CC5(C4O)C(=O)C=CC5=O)OC3=CC=C2
|
|
| InChI |
InChI=1S/C19H12O5/c20-14-7-8-15(21)18(14)9-10-19(17(18)22)23-12-5-1-3-11-4-2-6-13(24-19)16(11)12/h1-10,17,22H
|
|
| InChIKey |
GQHMDFLEHLUOBV-UHFFFAOYSA-N
|
|
| Synonyms |
spiropreussione A; Spriropreussione A; CHEMBL1078016
|
|
| CAS | NA | |
| PubChem CID | 25165276 | |
| ChEMBL ID | CHEMBL1078016 |
*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: | 320.3 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.596 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.694 | MDCK Permeability: | 0.00002880 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.521 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.96 | Plasma Protein Binding (PPB): | 94.03% |
| Volume Distribution (VD): | 0.79 | Fu: | 6.75% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.188 | CYP1A2-substrate: | 0.557 |
| CYP2C19-inhibitor: | 0.555 | CYP2C19-substrate: | 0.581 |
| CYP2C9-inhibitor: | 0.547 | CYP2C9-substrate: | 0.443 |
| CYP2D6-inhibitor: | 0.583 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.428 | CYP3A4-substrate: | 0.469 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 1.772 | Half-life (T1/2): | 0.695 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.878 |
| Drug-inuced Liver Injury (DILI): | 0.57 | AMES Toxicity: | 0.95 |
| Rat Oral Acute Toxicity: | 0.953 | Maximum Recommended Daily Dose: | 0.849 |
| Skin Sensitization: | 0.282 | Carcinogencity: | 0.929 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.938 |
——————————————————————————————————————————
*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 | ||
| ENC001972 |  |
0.533 | D06TJJ |  |
0.282 | ||
| ENC003345 |  |
0.527 | D08CCE |  |
0.277 | ||
| ENC003416 |  |
0.516 | D08FTG |  |
0.269 | ||
| ENC002531 |  |
0.516 | D09WKB |  |
0.255 | ||
| ENC003414 |  |
0.495 | D0E4DW |  |
0.253 | ||
| ENC003290 |  |
0.495 | D09LDR |  |
0.248 | ||
| ENC000996 |  |
0.495 | D04BNP |  |
0.243 | ||
| ENC005549 |  |
0.469 | D0E3OF |  |
0.241 | ||
| ENC005722 |  |
0.469 | D0QV5T |  |
0.240 | ||
| ENC001947 |  |
0.464 | D02TJS |  |
0.239 | ||