NPs Basic Information
|
Name |
pleospyrone A
|
| Molecular Formula | C15H12O7 | |
| IUPAC Name* |
methyl1,2,8-trihydroxy-9-oxo-2H-xanthene-1-carboxylate
|
|
| SMILES |
COC(=O)C1(O)c2c(oc3cccc(O)c3c2=O)C=CC1O
|
|
| InChI |
InChI=1S/C15H12O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-6,10,16-17,20H,1H3/t10-,15+/m1/s1
|
|
| InChIKey |
HEFOWMGZUBJFBY-BMIGLBTASA-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: | 304.25 | ALogp: | 0.2 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 117.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.79 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.751 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.121 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.641 | Plasma Protein Binding (PPB): | 84.26% |
| Volume Distribution (VD): | 0.91 | Fu: | 18.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.236 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.212 | CYP2C19-substrate: | 0.726 |
| CYP2C9-inhibitor: | 0.139 | CYP2C9-substrate: | 0.375 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.201 | CYP3A4-substrate: | 0.815 |
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ADMET: Excretion
| Clearance (CL): | 1.063 | Half-life (T1/2): | 0.768 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.821 |
| Drug-inuced Liver Injury (DILI): | 0.974 | AMES Toxicity: | 0.775 |
| Rat Oral Acute Toxicity: | 0.274 | Maximum Recommended Daily Dose: | 0.058 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.11 |
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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 | ||
| ENC002349 |  |
1.000 | D0K8KX |  |
0.277 | ||
| ENC004138 |  |
0.718 | D0E3OF |  |
0.263 | ||
| ENC004286 |  |
0.627 | D07MGA |  |
0.260 | ||
| ENC004285 |  |
0.627 | D04AIT |  |
0.255 | ||
| ENC002954 |  |
0.603 | D06GCK |  |
0.252 | ||
| ENC004284 |  |
0.603 | D08QJS |  |
0.252 | ||
| ENC002284 |  |
0.475 | D0S0LZ |  |
0.252 | ||
| ENC004886 |  |
0.475 | D0H1AR |  |
0.252 | ||
| ENC002283 |  |
0.468 | D0J2NK |  |
0.248 | ||
| ENC004885 |  |
0.468 | D0Z3DY |  |
0.247 | ||