NPs Basic Information
|
Name |
Conioxanthone A
|
| Molecular Formula | C16H12O7 | |
| IUPAC Name* |
methyl 3,8-dihydroxy-6-(hydroxymethyl)-9-oxoxanthene-1-carboxylate
|
|
| SMILES |
COC(=O)C1=C2C(=CC(=C1)O)OC3=CC(=CC(=C3C2=O)O)CO
|
|
| InChI |
InChI=1S/C16H12O7/c1-22-16(21)9-4-8(18)5-12-13(9)15(20)14-10(19)2-7(6-17)3-11(14)23-12/h2-5,17-19H,6H2,1H3
|
|
| InChIKey |
WFTDDFMBSKTHNX-UHFFFAOYSA-N
|
|
| Synonyms |
Conioxanthone A
|
|
| CAS | NA | |
| PubChem CID | 46832825 | |
| 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: | 316.26 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.49 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.967 | MDCK Permeability: | 0.00000900 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.812 |
| Human Intestinal Absorption (HIA): | 0.291 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 86.77% |
| Volume Distribution (VD): | 1.012 | Fu: | 14.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.964 | CYP1A2-substrate: | 0.737 |
| CYP2C19-inhibitor: | 0.128 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.619 | CYP2C9-substrate: | 0.855 |
| CYP2D6-inhibitor: | 0.698 | CYP2D6-substrate: | 0.268 |
| CYP3A4-inhibitor: | 0.429 | CYP3A4-substrate: | 0.097 |
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ADMET: Excretion
| Clearance (CL): | 5.88 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.808 | AMES Toxicity: | 0.29 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.457 |
| Skin Sensitization: | 0.455 | Carcinogencity: | 0.012 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.879 |
| Respiratory Toxicity: | 0.104 |
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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 | ||
| ENC002462 |  |
0.783 | D0K8KX |  |
0.398 | ||
| ENC002469 |  |
0.722 | D04AIT |  |
0.391 | ||
| ENC002668 |  |
0.703 | D06GCK |  |
0.307 | ||
| ENC003785 |  |
0.658 | D07MGA |  |
0.305 | ||
| ENC003547 |  |
0.632 | D0U0OT |  |
0.272 | ||
| ENC004289 |  |
0.618 | D0G5UB |  |
0.268 | ||
| ENC003136 |  |
0.615 | D0AZ8C |  |
0.258 | ||
| ENC005167 |  |
0.598 | D0QD1G |  |
0.246 | ||
| ENC001574 |  |
0.575 | D06RGG |  |
0.245 | ||
| ENC001750 |  |
0.573 | D03TPR |  |
0.245 | ||