NPs Basic Information
|
Name |
Myrotheciumone B
|
| Molecular Formula | C8H12O3 | |
| IUPAC Name* |
(1R,2S,3R,5S)-3-hydroxy-2,3-dimethyl-6-oxabicyclo[3.2.0]heptan-7-one
|
|
| SMILES |
C[C@H]1[C@@H]2[C@H](C[C@@]1(C)O)OC2=O
|
|
| InChI |
InChI=1S/C8H12O3/c1-4-6-5(11-7(6)9)3-8(4,2)10/h4-6,10H,3H2,1-2H3/t4-,5-,6+,8+/m0/s1
|
|
| InChIKey |
SRAALVPFSJSJTL-LZCNBPATSA-N
|
|
| Synonyms |
Myrotheciumone B
|
|
| CAS | NA | |
| PubChem CID | 139587672 | |
| 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: | 156.18 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.525 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.502 | MDCK Permeability: | 0.00013043 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.874 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.983 | Plasma Protein Binding (PPB): | 13.62% |
| Volume Distribution (VD): | 0.922 | Fu: | 79.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.824 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.111 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.212 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.276 |
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ADMET: Excretion
| Clearance (CL): | 7.437 | Half-life (T1/2): | 0.608 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.196 |
| Drug-inuced Liver Injury (DILI): | 0.483 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.494 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.267 | Carcinogencity: | 0.7 |
| Eye Corrosion: | 0.893 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.342 |
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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 | ||
| ENC003670 |  |
0.564 | D0G6AB |  |
0.264 | ||
| ENC003480 |  |
0.391 | D0K7LU |  |
0.238 | ||
| ENC004935 |  |
0.329 | D0S3WH |  |
0.214 | ||
| ENC002272 |  |
0.321 | D0A2AJ |  |
0.197 | ||
| ENC004741 |  |
0.310 | D0U3GL |  |
0.184 | ||
| ENC005088 |  |
0.302 | D0H1QY |  |
0.184 | ||
| ENC002040 |  |
0.300 | D08BYK |  |
0.183 | ||
| ENC000051 |  |
0.300 | D0W3OS |  |
0.177 | ||
| ENC002880 |  |
0.295 | D0L2LS |  |
0.175 | ||
| ENC002263 |  |
0.294 | D0P0HT |  |
0.174 | ||