NPs Basic Information
|
Name |
pestalotinone B
|
| Molecular Formula | C21H20Cl2O5 | |
| IUPAC Name* |
2,4-dichloro-7,9-dihydroxy-1-methoxy-3-methyl-10-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
|
|
| SMILES |
COc1c(Cl)c(C)c(Cl)c2c1C(=O)c1c(CC=C(C)C)c(O)cc(O)c1CO2
|
|
| InChI |
InChI=1S/C21H20Cl2O5/c1-9(2)5-6-11-13(24)7-14(25)12-8-28-21-16(19(26)15(11)12)20(27-4)17(22)10(3)18(21)23/h5,7,24-25H,6,8H2,1-4H3
|
|
| InChIKey |
FERJMWBEYPSSTC-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: | 423.29 | ALogp: | 5.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.629 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.929 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.389 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.062 | 20% Bioavailability (F20%): | 0.542 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 100.59% |
| Volume Distribution (VD): | 1.088 | Fu: | 1.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.422 | CYP1A2-substrate: | 0.862 |
| CYP2C19-inhibitor: | 0.718 | CYP2C19-substrate: | 0.141 |
| CYP2C9-inhibitor: | 0.878 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.088 | CYP2D6-substrate: | 0.295 |
| CYP3A4-inhibitor: | 0.222 | CYP3A4-substrate: | 0.185 |
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ADMET: Excretion
| Clearance (CL): | 12.685 | Half-life (T1/2): | 0.074 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.571 |
| Drug-inuced Liver Injury (DILI): | 0.818 | AMES Toxicity: | 0.088 |
| Rat Oral Acute Toxicity: | 0.618 | Maximum Recommended Daily Dose: | 0.829 |
| Skin Sensitization: | 0.535 | Carcinogencity: | 0.224 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.885 |
| Respiratory Toxicity: | 0.847 |
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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 | ||
| ENC002644 |  |
0.815 | D04FBR |  |
0.286 | ||
| ENC004840 |  |
0.686 | D0Q0PR |  |
0.244 | ||
| ENC001976 |  |
0.541 | D06GCK |  |
0.241 | ||
| ENC004838 |  |
0.525 | D0WY9N |  |
0.235 | ||
| ENC004841 |  |
0.516 | D02PMO |  |
0.229 | ||
| ENC004842 |  |
0.451 | D0C1SF |  |
0.228 | ||
| ENC004238 |  |
0.419 | D01XWG |  |
0.228 | ||
| ENC005943 |  |
0.411 | D0Z4XW |  |
0.227 | ||
| ENC002489 |  |
0.410 | D0ZX2G |  |
0.226 | ||
| ENC000921 |  |
0.410 | D07MGA |  |
0.225 | ||