NPs Basic Information
|
Name |
Pyranonigrin S
|
| Molecular Formula | C10H9NO4 | |
| IUPAC Name* |
3-hydroxy-2-[(E)-prop-1-enyl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione
|
|
| SMILES |
C/C=C/C1=C(C(=O)C2=C(O1)CNC2=O)O
|
|
| InChI |
InChI=1S/C10H9NO4/c1-2-3-5-8(12)9(13)7-6(15-5)4-11-10(7)14/h2-3,12H,4H2,1H3,(H,11,14)/b3-2+
|
|
| InChIKey |
CBJUACYAKSDFBO-NSCUHMNNSA-N
|
|
| Synonyms |
Pyranonigrin S; SCHEMBL21638075; 3-hydroxy-2-[(E)-prop-1-enyl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione; 947331-69-3
|
|
| CAS | NA | |
| PubChem CID | 16756787 | |
| ChEMBL ID | NA |
*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: | 207.18 | ALogp: | 0.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.72 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.866 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.042 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.215 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.034 | Plasma Protein Binding (PPB): | 87.05% |
| Volume Distribution (VD): | 0.843 | Fu: | 15.30% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.752 | CYP1A2-substrate: | 0.837 |
| CYP2C19-inhibitor: | 0.1 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.235 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.368 | CYP2D6-substrate: | 0.636 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.098 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.864 | Half-life (T1/2): | 0.918 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.9 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.887 | Maximum Recommended Daily Dose: | 0.455 |
| Skin Sensitization: | 0.69 | Carcinogencity: | 0.516 |
| Eye Corrosion: | 0.094 | Eye Irritation: | 0.645 |
| Respiratory Toxicity: | 0.307 |
——————————————————————————————————————————
*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 | ||
| ENC002384 |  |
0.585 | D0YX4S |  |
0.186 | ||
| ENC001753 |  |
0.299 | D07UXP |  |
0.175 | ||
| ENC006074 |  |
0.288 | D0R0BX |  |
0.173 | ||
| ENC004404 |  |
0.269 | D0YH0N |  |
0.169 | ||
| ENC003039 |  |
0.267 | D00EEL |  |
0.167 | ||
| ENC003354 |  |
0.266 | D0I8DD |  |
0.165 | ||
| ENC002932 |  |
0.254 | D0E3OF |  |
0.165 | ||
| ENC003316 |  |
0.254 | D09EBS |  |
0.165 | ||
| ENC003951 |  |
0.250 | D0V9WF |  |
0.162 | ||
| ENC004982 |  |
0.250 | D0G5UB |  |
0.161 | ||