NPs Basic Information
|
Name |
pleospyrone B
|
| Molecular Formula | C15H10O5 | |
| IUPAC Name* |
methyl8-hydroxy-9-oxoxanthene-1-carboxylate
|
|
| SMILES |
COC(=O)c1cccc2oc3cccc(O)c3c(=O)c12
|
|
| InChI |
InChI=1S/C15H10O5/c1-19-15(18)8-4-2-6-10-12(8)14(17)13-9(16)5-3-7-11(13)20-10/h2-7,16H,1H3
|
|
| InChIKey |
HXAFEJLAMMEJCI-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: | 270.24 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.542 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.835 | MDCK Permeability: | 0.00002660 |
| Pgp-inhibitor: | 0.031 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.915 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.12 | Plasma Protein Binding (PPB): | 90.32% |
| Volume Distribution (VD): | 0.741 | Fu: | 9.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.855 | CYP2C19-substrate: | 0.076 |
| CYP2C9-inhibitor: | 0.815 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.712 | CYP2D6-substrate: | 0.636 |
| CYP3A4-inhibitor: | 0.497 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 1.852 | Half-life (T1/2): | 0.608 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.443 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.907 | Carcinogencity: | 0.367 |
| Eye Corrosion: | 0.078 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.139 |
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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 | ||
 |
D0Y0JH |  |
0.346 | ||||
|
D0G7IY |  |
0.336 | ||||
|
D0E3OF |  |
0.330 | ||||
|
D05HFY |  |
0.320 | ||||
|
D0L5PO |  |
0.316 | ||||
|
D02TJS |  |
0.309 | ||||
|
D05FTJ |  |
0.309 | ||||
|
D0ND2J |  |
0.308 | ||||
|
D0QV5T |  |
0.303 | ||||
|
D08IFL |  |
0.301 | ||||