NPs Basic Information
|
Name |
Prochaetoviridin A
|
| Molecular Formula | C16H18O4 | |
| IUPAC Name* |
6,8-dihydroxy-7-methyl-3-[(3S)-3-methylpent-1-enyl]isochromen-1-one
|
|
| SMILES |
CC[C@H](C)C=CC1=CC2=CC(=C(C(=C2C(=O)O1)O)C)O
|
|
| InChI |
InChI=1S/C16H18O4/c1-4-9(2)5-6-12-7-11-8-13(17)10(3)15(18)14(11)16(19)20-12/h5-9,17-18H,4H2,1-3H3/t9-/m0/s1
|
|
| InChIKey |
NLAYPOZVXVQKKZ-VIFPVBQESA-N
|
|
| Synonyms |
Prochaetoviridin A
|
|
| CAS | NA | |
| PubChem CID | 146684092 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 274.31 | ALogp: | 4.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.875 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.845 | MDCK Permeability: | 0.00001830 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.281 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.028 |
| 30% Bioavailability (F30%): | 0.328 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 99.13% |
| Volume Distribution (VD): | 0.348 | Fu: | 2.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.896 |
| CYP2C19-inhibitor: | 0.352 | CYP2C19-substrate: | 0.116 |
| CYP2C9-inhibitor: | 0.735 | CYP2C9-substrate: | 0.877 |
| CYP2D6-inhibitor: | 0.635 | CYP2D6-substrate: | 0.494 |
| CYP3A4-inhibitor: | 0.459 | CYP3A4-substrate: | 0.167 |
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ADMET: Excretion
| Clearance (CL): | 6.878 | Half-life (T1/2): | 0.483 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.625 |
| Drug-inuced Liver Injury (DILI): | 0.877 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.5 | Maximum Recommended Daily Dose: | 0.896 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.743 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.629 |
| Respiratory Toxicity: | 0.831 |
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*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 | ||
| ENC003541 |  |
0.594 | D0FA2O |  |
0.263 | ||
| ENC005422 |  |
0.458 | D06GCK |  |
0.255 | ||
| ENC003370 |  |
0.455 | D0K8KX |  |
0.239 | ||
| ENC005905 |  |
0.449 | D08HUC |  |
0.238 | ||
| ENC001518 |  |
0.446 | D0Z1WA |  |
0.233 | ||
| ENC005334 |  |
0.435 | D04AIT |  |
0.231 | ||
| ENC001940 |  |
0.424 | D0QV5T |  |
0.226 | ||
| ENC005232 |  |
0.419 | D0O6KE |  |
0.225 | ||
| ENC005802 |  |
0.397 | D06GIP |  |
0.221 | ||
| ENC006097 |  |
0.397 | D0J1VY |  |
0.217 | ||