NPs Basic Information
|
Name |
Musaolide E
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
4-(methoxymethyl)-3-(2-methyl-3-propyloxiran-2-yl)-2H-furan-5-one
|
|
| SMILES |
CCCC1OC1(C)C1=C(COC)C(=O)OC1
|
|
| InChI |
InChI=1S/C12H18O4/c1-4-5-10-12(2,16-10)9-7-15-11(13)8(9)6-14-3/h10H,4-7H2,1-3H3/t10-,12-/m0/s1
|
|
| InChIKey |
QNWVLZCESXMXON-JQWIXIFHSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 226.27 | ALogp: | 1.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 48.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.531 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.607 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.046 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.777 | Plasma Protein Binding (PPB): | 85.08% |
| Volume Distribution (VD): | 2.994 | Fu: | 26.26% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.043 | CYP1A2-substrate: | 0.661 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.655 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.236 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.544 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.247 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.619 | Half-life (T1/2): | 0.858 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.945 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.393 | Carcinogencity: | 0.933 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.053 |
| Respiratory Toxicity: | 0.948 |
——————————————————————————————————————————
*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 | ||
| ENC004512 |  |
0.466 | D0CT4D |  |
0.200 | ||
| ENC004511 |  |
0.466 | D09JBP |  |
0.200 | ||
| ENC003681 |  |
0.448 | D05OQJ |  |
0.200 | ||
| ENC004514 |  |
0.407 | D0F0YZ |  |
0.194 | ||
| ENC003654 |  |
0.323 | D00MYT |  |
0.194 | ||
| ENC004509 |  |
0.323 | D0Y7IU |  |
0.193 | ||
| ENC003165 |  |
0.290 | D04QNO |  |
0.193 | ||
| ENC004516 |  |
0.284 | D0Q4XQ |  |
0.186 | ||
| ENC004515 |  |
0.284 | D0O3AB |  |
0.183 | ||
| ENC003643 |  |
0.278 | D04FBR |  |
0.180 | ||