NPs Basic Information
|
Name |
pleospyrone E
|
| Molecular Formula | C14H8O4 | |
| IUPAC Name* |
1,8-dihydroxyanthracene-9,10-dione
|
|
| SMILES |
O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
|
|
| InChI |
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
|
|
| InChIKey |
QBPFLULOKWLNNW-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: | 240.21 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.917 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.066 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.097 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.226 | Plasma Protein Binding (PPB): | 99.38% |
| Volume Distribution (VD): | 0.506 | Fu: | 1.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.118 |
| CYP2C19-inhibitor: | 0.247 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.633 | CYP2C9-substrate: | 0.592 |
| CYP2D6-inhibitor: | 0.584 | CYP2D6-substrate: | 0.247 |
| CYP3A4-inhibitor: | 0.663 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 6.638 | Half-life (T1/2): | 0.141 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.883 |
| Rat Oral Acute Toxicity: | 0.25 | Maximum Recommended Daily Dose: | 0.08 |
| Skin Sensitization: | 0.585 | Carcinogencity: | 0.933 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.05 |
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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 | ||
| ENC000087 |  |
1.000 | D03GET |  |
0.365 | ||
| ENC000337 |  |
0.672 | D0N1FS |  |
0.352 | ||
| ENC002125 |  |
0.522 | D06ZEE |  |
0.348 | ||
| ENC004820 |  |
0.471 | D0Q5UQ |  |
0.340 | ||
| ENC000683 |  |
0.448 | D08FTG |  |
0.338 | ||
| ENC005573 |  |
0.447 | D09WKB |  |
0.333 | ||
| ENC005572 |  |
0.447 | D0H6QU |  |
0.321 | ||
| ENC000094 |  |
0.444 | D0R3JB |  |
0.308 | ||
| ENC001111 |  |
0.438 | D02TJS |  |
0.301 | ||
| ENC004045 |  |
0.437 | D06TJJ |  |
0.298 | ||