NPs Basic Information
|
Name |
pestalotione A
|
| Molecular Formula | C17H12O8 | |
| IUPAC Name* |
1-hydroxy-6-methoxy-8-methoxycarbonyl-9-oxoxanthene-3-carboxylicacid
|
|
| SMILES |
COC(=O)c1cc(OC)cc2oc3cc(C(=O)O)cc(O)c3c(=O)c12
|
|
| InChI |
InChI=1S/C17H12O8/c1-23-8-5-9(17(22)24-2)13-12(6-8)25-11-4-7(16(20)21)3-10(18)14(11)15(13)19/h3-6,18H,1-2H3,(H,20,21)
|
|
| InChIKey |
SFHNQBUWOYIXAB-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: | 344.28 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.549 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.989 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.225 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.116 | Plasma Protein Binding (PPB): | 78.94% |
| Volume Distribution (VD): | 0.952 | Fu: | 16.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.327 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.512 | CYP2C9-substrate: | 0.174 |
| CYP2D6-inhibitor: | 0.485 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.069 | CYP3A4-substrate: | 0.034 |
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ADMET: Excretion
| Clearance (CL): | 1.358 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.985 | AMES Toxicity: | 0.059 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.138 |
| Skin Sensitization: | 0.185 | Carcinogencity: | 0.012 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.817 |
| Respiratory Toxicity: | 0.263 |
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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 | ||
| ENC003136 |  |
0.770 | D06GCK |  |
0.330 | ||
| ENC002462 |  |
0.641 | D0K8KX |  |
0.306 | ||
| ENC002690 |  |
0.598 | D0N1FS |  |
0.306 | ||
| ENC001750 |  |
0.577 | D04AIT |  |
0.299 | ||
| ENC002523 |  |
0.577 | D0G5UB |  |
0.293 | ||
| ENC003543 |  |
0.573 | D06NSS |  |
0.283 | ||
| ENC002106 |  |
0.537 | D06FVX |  |
0.282 | ||
| ENC002197 |  |
0.529 | D0G7IY |  |
0.273 | ||
| ENC003814 |  |
0.529 | D0R1RS |  |
0.257 | ||
| ENC006013 |  |
0.518 | D0QD1G |  |
0.256 | ||