NPs Basic Information
|
Name |
Paeciloxanthone
|
| Molecular Formula | C20H20O4 | |
| IUPAC Name* |
8-hydroxy-1-(hydroxymethyl)-3-methyl-5-(3-methylbut-2-enyl)xanthen-9-one
|
|
| SMILES |
CC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)CC=C(C)C)CO
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|
| InChI |
InChI=1S/C20H20O4/c1-11(2)4-5-13-6-7-15(22)18-19(23)17-14(10-21)8-12(3)9-16(17)24-20(13)18/h4,6-9,21-22H,5,10H2,1-3H3
|
|
| InChIKey |
BVPDHUFKVJXUQA-UHFFFAOYSA-N
|
|
| Synonyms |
Paeciloxanthone; 8-hydroxy-1-(hydroxymethyl)-3-methyl-5-(3-methylbut-2-enyl)xanthen-9-one
|
|
| CAS | NA | |
| PubChem CID | 24879032 | |
| ChEMBL ID | NA |
*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: | 324.4 | ALogp: | 4.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.546 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.805 | MDCK Permeability: | 0.00000927 |
| Pgp-inhibitor: | 0.06 | Pgp-substrate: | 0.564 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.818 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.025 | Plasma Protein Binding (PPB): | 88.21% |
| Volume Distribution (VD): | 0.863 | Fu: | 8.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.94 | CYP1A2-substrate: | 0.588 |
| CYP2C19-inhibitor: | 0.823 | CYP2C19-substrate: | 0.092 |
| CYP2C9-inhibitor: | 0.788 | CYP2C9-substrate: | 0.757 |
| CYP2D6-inhibitor: | 0.788 | CYP2D6-substrate: | 0.589 |
| CYP3A4-inhibitor: | 0.289 | CYP3A4-substrate: | 0.152 |
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ADMET: Excretion
| Clearance (CL): | 4.179 | Half-life (T1/2): | 0.599 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.86 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.567 |
| Rat Oral Acute Toxicity: | 0.105 | Maximum Recommended Daily Dose: | 0.447 |
| Skin Sensitization: | 0.868 | Carcinogencity: | 0.753 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.417 |
| Respiratory Toxicity: | 0.144 |
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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 | ||
| ENC002341 |  |
0.558 | D0K8KX |  |
0.313 | ||
| ENC004300 |  |
0.476 | D04AIT |  |
0.305 | ||
| ENC002148 |  |
0.448 | D06GCK |  |
0.298 | ||
| ENC001749 |  |
0.448 | D0Q0PR |  |
0.294 | ||
| ENC006093 |  |
0.437 | D02ZJI |  |
0.261 | ||
| ENC002916 |  |
0.437 | D0K5CB |  |
0.261 | ||
| ENC002623 |  |
0.429 | D0QD1G |  |
0.261 | ||
| ENC005347 |  |
0.424 | D0G5UB |  |
0.260 | ||
| ENC003861 |  |
0.422 | D0O6KE |  |
0.257 | ||
| ENC003568 |  |
0.411 | D03DJL |  |
0.254 | ||