NPs Basic Information
|
Name |
Pestalachloride B
|
| Molecular Formula | C20H18Cl2O5 | |
| IUPAC Name* |
2,4-dichloro-1,7,9-trihydroxy-3-methyl-10-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
|
|
| SMILES |
CC1=C(C(=C2C(=C1Cl)OCC3=C(C2=O)C(=C(C=C3O)O)CC=C(C)C)O)Cl
|
|
| InChI |
InChI=1S/C20H18Cl2O5/c1-8(2)4-5-10-12(23)6-13(24)11-7-27-20-15(18(25)14(10)11)19(26)16(21)9(3)17(20)22/h4,6,23-24,26H,5,7H2,1-3H3
|
|
| InChIKey |
XCFFTGALQWABRD-UHFFFAOYSA-N
|
|
| Synonyms |
Pestalachloride B; CHEMBL513378
|
|
| CAS | NA | |
| PubChem CID | 44562122 | |
| ChEMBL ID | CHEMBL513378 |
*Note: the IUPAC Name was collected from PubChem.
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: | 409.3 | ALogp: | 5.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.58 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.004 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.379 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.881 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 101.28% |
| Volume Distribution (VD): | 1.485 | Fu: | 1.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.643 | CYP1A2-substrate: | 0.496 |
| CYP2C19-inhibitor: | 0.41 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.813 | CYP2C9-substrate: | 0.816 |
| CYP2D6-inhibitor: | 0.131 | CYP2D6-substrate: | 0.196 |
| CYP3A4-inhibitor: | 0.145 | CYP3A4-substrate: | 0.125 |
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ADMET: Excretion
| Clearance (CL): | 12.196 | Half-life (T1/2): | 0.123 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.44 |
| Drug-inuced Liver Injury (DILI): | 0.924 | AMES Toxicity: | 0.114 |
| Rat Oral Acute Toxicity: | 0.679 | Maximum Recommended Daily Dose: | 0.898 |
| Skin Sensitization: | 0.866 | Carcinogencity: | 0.364 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.903 |
| Respiratory Toxicity: | 0.594 |
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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 | ||
| ENC004839 |  |
0.815 | D04FBR |  |
0.252 | ||
| ENC004840 |  |
0.753 | D0ZX2G |  |
0.245 | ||
| ENC004841 |  |
0.602 | D0Q0PR |  |
0.240 | ||
| ENC004842 |  |
0.526 | D02PMO |  |
0.234 | ||
| ENC001976 |  |
0.510 | D0Z4XW |  |
0.233 | ||
| ENC004838 |  |
0.495 | D01XWG |  |
0.224 | ||
| ENC004233 |  |
0.430 | D0K8KX |  |
0.222 | ||
| ENC002489 |  |
0.422 | D07MGA |  |
0.220 | ||
| ENC004238 |  |
0.417 | D0R6RC |  |
0.215 | ||
| ENC000921 |  |
0.408 | D07JHH |  |
0.215 | ||