NPs Basic Information
|
Name |
pestalotione B
|
| Molecular Formula | C19H18O7 | |
| IUPAC Name* |
methyl8-hydroxy-2-(2-hydroxyethyl)-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
|
|
| SMILES |
COC(=O)c1c(CCO)c(OC)cc2oc3cc(C)cc(O)c3c(=O)c12
|
|
| InChI |
InChI=1S/C19H18O7/c1-9-6-11(21)16-13(7-9)26-14-8-12(24-2)10(4-5-20)15(19(23)25-3)17(14)18(16)22/h6-8,20-21H,4-5H2,1-3H3
|
|
| InChIKey |
BREPJHIPYLHGIJ-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: | 358.35 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 106.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.545 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.944 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.043 | Pgp-substrate: | 0.155 |
| Human Intestinal Absorption (HIA): | 0.145 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.196 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.098 | Plasma Protein Binding (PPB): | 84.77% |
| Volume Distribution (VD): | 0.969 | Fu: | 15.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.897 | CYP1A2-substrate: | 0.975 |
| CYP2C19-inhibitor: | 0.351 | CYP2C19-substrate: | 0.245 |
| CYP2C9-inhibitor: | 0.745 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.402 | CYP2D6-substrate: | 0.503 |
| CYP3A4-inhibitor: | 0.361 | CYP3A4-substrate: | 0.213 |
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ADMET: Excretion
| Clearance (CL): | 4.242 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.172 |
| Drug-inuced Liver Injury (DILI): | 0.891 | AMES Toxicity: | 0.323 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.332 |
| Skin Sensitization: | 0.355 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.479 |
| Respiratory Toxicity: | 0.234 |
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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 |  |
0.634 | D06GCK |  |
0.359 | ||
| ENC002197 |  |
0.619 | D0K8KX |  |
0.297 | ||
| ENC001749 |  |
0.617 | D0QD1G |  |
0.270 | ||
| ENC002462 |  |
0.598 | D0G4KG |  |
0.265 | ||
| ENC003814 |  |
0.581 | D04AIT |  |
0.265 | ||
| ENC002404 |  |
0.557 | D06FVX |  |
0.263 | ||
| ENC002148 |  |
0.541 | D07MGA |  |
0.257 | ||
| ENC002523 |  |
0.537 | D0O6KE |  |
0.257 | ||
| ENC002106 |  |
0.536 | D0G7IY |  |
0.248 | ||
| ENC002668 |  |
0.523 | D06NSS |  |
0.248 | ||