NPs Basic Information
|
Name |
Pestalactone E
|
| Molecular Formula | C13H14O5 | |
| IUPAC Name* |
6,8-dihydroxy-3-(hydroxymethyl)-4,5,7-trimethylisochromen-1-one
|
|
| SMILES |
Cc1c(O)c(C)c2c(C)c(CO)oc(=O)c2c1O
|
|
| InChI |
InChI=1S/C13H14O5/c1-5-8(4-14)18-13(17)10-9(5)6(2)11(15)7(3)12(10)16/h14-16H,4H2,1-3H3
|
|
| InChIKey |
IPIWNLAWWSHFNN-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: |
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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: | 250.25 | ALogp: | 1.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.721 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.971 | MDCK Permeability: | 0.00000476 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.544 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 94.01% |
| Volume Distribution (VD): | 0.631 | Fu: | 4.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.822 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.286 |
| CYP2C9-inhibitor: | 0.103 | CYP2C9-substrate: | 0.538 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.223 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.137 |
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ADMET: Excretion
| Clearance (CL): | 2.903 | Half-life (T1/2): | 0.853 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.903 |
| Drug-inuced Liver Injury (DILI): | 0.975 | AMES Toxicity: | 0.336 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.205 |
| Skin Sensitization: | 0.869 | Carcinogencity: | 0.242 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.819 |
| Respiratory Toxicity: | 0.057 |
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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 | ||
| ENC005334 |  |
0.614 | D0FA2O |  |
0.253 | ||
| ENC004786 |  |
0.508 | D06XZW |  |
0.243 | ||
| ENC003370 |  |
0.483 | D06GCK |  |
0.234 | ||
| ENC002879 |  |
0.462 | D0K8KX |  |
0.230 | ||
| ENC002878 |  |
0.441 | D0WY9N |  |
0.227 | ||
| ENC002391 |  |
0.439 | D04AIT |  |
0.221 | ||
| ENC004989 |  |
0.435 | D0O6KE |  |
0.216 | ||
| ENC004502 |  |
0.418 | D02TJS |  |
0.216 | ||
| ENC004503 |  |
0.403 | D0JO3U |  |
0.213 | ||
| ENC002233 |  |
0.400 | D07MUN |  |
0.212 | ||