NPs Basic Information
|
Name |
Chaetochromone D
|
| Molecular Formula | C13H12O5 | |
| IUPAC Name* |
6,7-dihydroxy-3-(3-oxobutyl)chromen-4-one
|
|
| SMILES |
CC(=O)CCC1=COC2=CC(=C(C=C2C1=O)O)O
|
|
| InChI |
InChI=1S/C13H12O5/c1-7(14)2-3-8-6-18-12-5-11(16)10(15)4-9(12)13(8)17/h4-6,15-16H,2-3H2,1H3
|
|
| InChIKey |
YAXCXBGKTDOQTP-UHFFFAOYSA-N
|
|
| Synonyms |
Chaetochromone D
|
|
| CAS | NA | |
| PubChem CID | 146683486 | |
| 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: | 248.23 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.814 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.704 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.98 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.141 |
| 30% Bioavailability (F30%): | 0.028 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 86.63% |
| Volume Distribution (VD): | 0.448 | Fu: | 17.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.937 | CYP1A2-substrate: | 0.798 |
| CYP2C19-inhibitor: | 0.233 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.364 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.642 | CYP2D6-substrate: | 0.8 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 11.159 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.163 |
| Drug-inuced Liver Injury (DILI): | 0.306 | AMES Toxicity: | 0.082 |
| Rat Oral Acute Toxicity: | 0.205 | Maximum Recommended Daily Dose: | 0.493 |
| Skin Sensitization: | 0.844 | Carcinogencity: | 0.254 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.921 |
| Respiratory Toxicity: | 0.073 |
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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 | ||
| ENC003772 |  |
0.414 | D05CKR |  |
0.276 | ||
| ENC001515 |  |
0.412 | D0BA6T |  |
0.275 | ||
| ENC002670 |  |
0.384 | D0T7OW |  |
0.274 | ||
| ENC001561 |  |
0.371 | D0U0OT |  |
0.271 | ||
| ENC006002 |  |
0.368 | D0K8KX |  |
0.267 | ||
| ENC001747 |  |
0.359 | D0G5UB |  |
0.267 | ||
| ENC002320 |  |
0.355 | D0Y6KO |  |
0.267 | ||
| ENC004995 |  |
0.355 | D08HVR |  |
0.265 | ||
| ENC005360 |  |
0.351 | D0P7JZ |  |
0.264 | ||
| ENC002609 |  |
0.351 | D07UXP |  |
0.259 | ||