NPs Basic Information
|
Name |
Myxotrichin C
|
| Molecular Formula | C13H10O5 | |
| IUPAC Name* |
7,8-dihydroxy-3-methyl-1H-pyrano[4,3-b]chromen-10-one
|
|
| SMILES |
CC1=CC2=C(CO1)C(=O)C3=CC(=C(C=C3O2)O)O
|
|
| InChI |
InChI=1S/C13H10O5/c1-6-2-11-8(5-17-6)13(16)7-3-9(14)10(15)4-12(7)18-11/h2-4,14-15H,5H2,1H3
|
|
| InChIKey |
MMMHCJBWWHOBSS-UHFFFAOYSA-N
|
|
| Synonyms |
Myxotrichin C
|
|
| CAS | NA | |
| PubChem CID | 139588029 | |
| 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: | 246.21 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.698 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.903 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.58 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 88.54% |
| Volume Distribution (VD): | 0.633 | Fu: | 18.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.833 |
| CYP2C19-inhibitor: | 0.147 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.475 | CYP2C9-substrate: | 0.749 |
| CYP2D6-inhibitor: | 0.475 | CYP2D6-substrate: | 0.465 |
| CYP3A4-inhibitor: | 0.257 | CYP3A4-substrate: | 0.137 |
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ADMET: Excretion
| Clearance (CL): | 9.264 | Half-life (T1/2): | 0.903 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.759 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.744 |
| Rat Oral Acute Toxicity: | 0.803 | Maximum Recommended Daily Dose: | 0.927 |
| Skin Sensitization: | 0.856 | Carcinogencity: | 0.684 |
| Eye Corrosion: | 0.046 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.233 |
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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 | ||
| ENC003632 |  |
0.597 | D0K8KX |  |
0.310 | ||
| ENC002670 |  |
0.545 | D04AIT |  |
0.301 | ||
| ENC001505 |  |
0.493 | D0FA2O |  |
0.276 | ||
| ENC003861 |  |
0.437 | D07MGA |  |
0.276 | ||
| ENC005360 |  |
0.419 | D06GCK |  |
0.266 | ||
| ENC002609 |  |
0.419 | D0G5UB |  |
0.264 | ||
| ENC004389 |  |
0.417 | D02PMO |  |
0.248 | ||
| ENC004142 |  |
0.414 | D0Z4XW |  |
0.245 | ||
| ENC001747 |  |
0.397 | D0G4KG |  |
0.241 | ||
| ENC001561 |  |
0.387 | D07UXP |  |
0.241 | ||