NPs Basic Information
|
Name |
pestalotinone D
|
| Molecular Formula | C19H16Cl2O5 | |
| IUPAC Name* |
2,4-dichloro-1,5,7-trihydroxy-3-methyl-8-(3-methylbut-2-enyl)xanthen-9-one
|
|
| SMILES |
CC(C)=CCc1c(O)cc(O)c2oc3c(Cl)c(C)c(Cl)c(O)c3c(=O)c12
|
|
| InChI |
InChI=1S/C19H16Cl2O5/c1-7(2)4-5-9-10(22)6-11(23)18-12(9)16(24)13-17(25)14(20)8(3)15(21)19(13)26-18/h4,6,22-23,25H,5H2,1-3H3
|
|
| InChIKey |
XQHBJRSJCFGLJD-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: | 395.24 | ALogp: | 5.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 90.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.395 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.885 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.085 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.194 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.125 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.033 | Plasma Protein Binding (PPB): | 97.70% |
| Volume Distribution (VD): | 0.794 | Fu: | 4.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.677 | CYP1A2-substrate: | 0.449 |
| CYP2C19-inhibitor: | 0.388 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.858 | CYP2C9-substrate: | 0.881 |
| CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.159 |
| CYP3A4-inhibitor: | 0.086 | CYP3A4-substrate: | 0.072 |
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ADMET: Excretion
| Clearance (CL): | 4.713 | Half-life (T1/2): | 0.314 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.837 |
| Drug-inuced Liver Injury (DILI): | 0.985 | AMES Toxicity: | 0.382 |
| Rat Oral Acute Toxicity: | 0.539 | Maximum Recommended Daily Dose: | 0.637 |
| Skin Sensitization: | 0.781 | Carcinogencity: | 0.336 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.895 |
| Respiratory Toxicity: | 0.466 |
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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 |  |
0.602 | D0K8KX |  |
0.265 | ||
| ENC004842 |  |
0.543 | D0Q0PR |  |
0.262 | ||
| ENC001976 |  |
0.526 | D0ZX2G |  |
0.253 | ||
| ENC004839 |  |
0.516 | D04AIT |  |
0.233 | ||
| ENC004838 |  |
0.510 | D06GCK |  |
0.232 | ||
| ENC004840 |  |
0.479 | D0FA2O |  |
0.221 | ||
| ENC004233 |  |
0.443 | D0WY9N |  |
0.217 | ||
| ENC004238 |  |
0.430 | D0G4KG |  |
0.208 | ||
| ENC002489 |  |
0.406 | D0O6KE |  |
0.207 | ||
| ENC000884 |  |
0.392 | D07MGA |  |
0.204 | ||