NPs Basic Information
|
Name |
Myrotheciumone A
|
| Molecular Formula | C9H14O3 | |
| IUPAC Name* |
(3aR,4S,5R,6aS)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
|
|
| SMILES |
C[C@H]1[C@H]2CC(=O)O[C@H]2C[C@@]1(C)O
|
|
| InChI |
InChI=1S/C9H14O3/c1-5-6-3-8(10)12-7(6)4-9(5,2)11/h5-7,11H,3-4H2,1-2H3/t5-,6+,7-,9+/m0/s1
|
|
| InChIKey |
DZQCSLAJKGYOAF-VOQBNFLRSA-N
|
|
| Synonyms |
Myrotheciumone A
|
|
| CAS | NA | |
| PubChem CID | 139585840 | |
| 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: | 170.21 | ALogp: | 0.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.53 | MDCK Permeability: | 0.00010186 |
| Pgp-inhibitor: | 0.075 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.581 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.909 | Plasma Protein Binding (PPB): | 22.26% |
| Volume Distribution (VD): | 0.693 | Fu: | 56.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.107 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.796 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.148 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.318 |
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ADMET: Excretion
| Clearance (CL): | 7.792 | Half-life (T1/2): | 0.823 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.388 |
| Drug-inuced Liver Injury (DILI): | 0.719 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.095 | Maximum Recommended Daily Dose: | 0.152 |
| Skin Sensitization: | 0.53 | Carcinogencity: | 0.788 |
| Eye Corrosion: | 0.927 | Eye Irritation: | 0.969 |
| Respiratory Toxicity: | 0.102 |
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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 | ||
| ENC003753 |  |
0.564 | D0K7LU |  |
0.246 | ||
| ENC003480 |  |
0.367 | D0U3GL |  |
0.240 | ||
| ENC005088 |  |
0.333 | D0G6AB |  |
0.237 | ||
| ENC002272 |  |
0.328 | D0H1QY |  |
0.220 | ||
| ENC002314 |  |
0.313 | D0A2AJ |  |
0.206 | ||
| ENC004935 |  |
0.299 | D0S3WH |  |
0.205 | ||
| ENC001414 |  |
0.281 | D0W3OS |  |
0.200 | ||
| ENC002735 |  |
0.281 | D0K0EK |  |
0.197 | ||
| ENC000238 |  |
0.275 | D04DJN |  |
0.197 | ||
| ENC003185 |  |
0.274 | D0Q6NZ |  |
0.195 | ||