NPs Basic Information
|
Name |
pestalotinone A
|
| Molecular Formula | C22H24Cl2O6 | |
| IUPAC Name* |
(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-[3,5-dihydroxy-2-(methoxymethyl)-6-(3-methylbut-2-enyl)phenyl]methanone
|
|
| SMILES |
COCc1c(O)cc(O)c(CC=C(C)C)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1OC
|
|
| InChI |
InChI=1S/C22H24Cl2O6/c1-10(2)6-7-12-14(25)8-15(26)13(9-29-4)16(12)20(27)17-21(28)18(23)11(3)19(24)22(17)30-5/h6,8,25-26,28H,7,9H2,1-5H3
|
|
| InChIKey |
QJWUXCMAGUBMPD-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: | 455.33 | ALogp: | 5.3 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 30 | QED Weighted: | 0.373 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.015 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.164 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 100.92% |
| Volume Distribution (VD): | 0.252 | Fu: | 1.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.652 | CYP1A2-substrate: | 0.963 |
| CYP2C19-inhibitor: | 0.224 | CYP2C19-substrate: | 0.256 |
| CYP2C9-inhibitor: | 0.86 | CYP2C9-substrate: | 0.763 |
| CYP2D6-inhibitor: | 0.31 | CYP2D6-substrate: | 0.303 |
| CYP3A4-inhibitor: | 0.183 | CYP3A4-substrate: | 0.296 |
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ADMET: Excretion
| Clearance (CL): | 6.354 | Half-life (T1/2): | 0.151 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.403 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.508 |
| Rat Oral Acute Toxicity: | 0.38 | Maximum Recommended Daily Dose: | 0.904 |
| Skin Sensitization: | 0.87 | Carcinogencity: | 0.537 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.475 |
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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 | ||
| ENC001976 |  |
0.761 | D0WY9N |  |
0.295 | ||
| ENC004842 |  |
0.617 | D0Q0PR |  |
0.269 | ||
| ENC004238 |  |
0.561 | D04FBR |  |
0.248 | ||
| ENC004839 |  |
0.525 | D06GCK |  |
0.244 | ||
| ENC004233 |  |
0.515 | D07MEH |  |
0.241 | ||
| ENC004841 |  |
0.510 | D0ZX2G |  |
0.241 | ||
| ENC002644 |  |
0.495 | D0WN0U |  |
0.217 | ||
| ENC001395 |  |
0.455 | D0L5FY |  |
0.212 | ||
| ENC004226 |  |
0.450 | D05QDC |  |
0.212 | ||
| ENC004843 |  |
0.437 | D0B1IP |  |
0.211 | ||