NPs Basic Information
|
Name |
pestalotinone C
|
| Molecular Formula | C20H19ClO5 | |
| IUPAC Name* |
4-chloro-1,7,9-trihydroxy-3-methyl-10-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
|
|
| SMILES |
CC(C)=CCc1c(O)cc(O)c2c1C(=O)c1c(O)cc(C)c(Cl)c1OC2
|
|
| InChI |
InChI=1S/C20H19ClO5/c1-9(2)4-5-11-13(22)7-14(23)12-8-26-20-17(19(25)16(11)12)15(24)6-10(3)18(20)21/h4,6-7,22-24H,5,8H2,1-3H3
|
|
| InChIKey |
TUBHAOLNQSKFBY-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: |
|
|
|---|
——————————————————————————————————————————
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: | 374.82 | ALogp: | 4.4 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.649 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.045 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.5 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.961 |
| 30% Bioavailability (F30%): | 0.984 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 100.45% |
| Volume Distribution (VD): | 0.699 | Fu: | 1.14% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.829 | CYP1A2-substrate: | 0.63 |
| CYP2C19-inhibitor: | 0.696 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.817 | CYP2C9-substrate: | 0.782 |
| CYP2D6-inhibitor: | 0.439 | CYP2D6-substrate: | 0.25 |
| CYP3A4-inhibitor: | 0.228 | CYP3A4-substrate: | 0.12 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.925 | Half-life (T1/2): | 0.19 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.28 |
| Drug-inuced Liver Injury (DILI): | 0.885 | AMES Toxicity: | 0.473 |
| Rat Oral Acute Toxicity: | 0.53 | Maximum Recommended Daily Dose: | 0.877 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.35 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.909 |
| Respiratory Toxicity: | 0.54 |
——————————————————————————————————————————
*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 |  |
0.753 | D07MGA |  |
0.260 | ||
| ENC004839 |  |
0.686 | D02PMO |  |
0.258 | ||
| ENC004233 |  |
0.516 | D0Z4XW |  |
0.256 | ||
| ENC004841 |  |
0.479 | D0K8KX |  |
0.250 | ||
| ENC002489 |  |
0.474 | D04AIT |  |
0.243 | ||
| ENC004238 |  |
0.469 | D04FBR |  |
0.236 | ||
| ENC000884 |  |
0.459 | D0Q0PR |  |
0.235 | ||
| ENC000921 |  |
0.459 | D0R6RC |  |
0.228 | ||
| ENC004126 |  |
0.435 | D07JHH |  |
0.228 | ||
| ENC004153 |  |
0.433 | D02GAC |  |
0.227 | ||