NPs Basic Information
|
Name |
Sporulactone E
|
| Molecular Formula | C13H14O5 | |
| IUPAC Name* |
8-hydroxy-4-(hydroxymethyl)-6-methoxy-3,5-dimethylisochromen-1-one
|
|
| SMILES |
COc1cc(O)c2c(=O)oc(C)c(CO)c2c1C
|
|
| InChI |
InChI=1S/C13H14O5/c1-6-10(17-3)4-9(15)12-11(6)8(5-14)7(2)18-13(12)16/h4,14-15H,5H2,1-3H3
|
|
| InChIKey |
VORMEMMSJCTQPN-UHFFFAOYSA-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: | 250.25 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.853 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.891 | MDCK Permeability: | 0.00000829 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.178 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.014 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 86.67% |
| Volume Distribution (VD): | 0.814 | Fu: | 11.64% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.08 | CYP2C19-substrate: | 0.517 |
| CYP2C9-inhibitor: | 0.093 | CYP2C9-substrate: | 0.833 |
| CYP2D6-inhibitor: | 0.086 | CYP2D6-substrate: | 0.674 |
| CYP3A4-inhibitor: | 0.088 | CYP3A4-substrate: | 0.259 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.473 | Half-life (T1/2): | 0.847 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.614 |
| Drug-inuced Liver Injury (DILI): | 0.858 | AMES Toxicity: | 0.275 |
| Rat Oral Acute Toxicity: | 0.067 | Maximum Recommended Daily Dose: | 0.061 |
| Skin Sensitization: | 0.394 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.16 | Eye Irritation: | 0.956 |
| Respiratory Toxicity: | 0.058 |
——————————————————————————————————————————
*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 | ||
| ENC002878 |  |
0.737 | D06GCK |  |
0.300 | ||
| ENC004503 |  |
0.594 | D0G4KG |  |
0.278 | ||
| ENC002879 |  |
0.524 | D07MGA |  |
0.267 | ||
| ENC005905 |  |
0.516 | D0FA2O |  |
0.267 | ||
| ENC002335 |  |
0.516 | D0O6KE |  |
0.240 | ||
| ENC003370 |  |
0.475 | D0E9CD |  |
0.238 | ||
| ENC002207 |  |
0.469 | D04AIT |  |
0.233 | ||
| ENC004732 |  |
0.469 | D05QDC |  |
0.231 | ||
| ENC004990 |  |
0.469 | D0C1SF |  |
0.228 | ||
| ENC005334 |  |
0.453 | D0K8KX |  |
0.227 | ||