NPs Basic Information
|
Name |
Musaolide A
|
| Molecular Formula | C11H16O3 | |
| IUPAC Name* |
3-hex-2-en-2-yl-4-(hydroxymethyl)-2H-furan-5-one
|
|
| SMILES |
CCCC=C(C)C1=C(CO)C(=O)OC1
|
|
| InChI |
InChI=1S/C11H16O3/c1-3-4-5-8(2)10-7-14-11(13)9(10)6-12/h5,12H,3-4,6-7H2,1-2H3/b8-5+
|
|
| InChIKey |
UPQSTLSMTDMJAX-VMPITWQZSA-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: | 196.25 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.7 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.517 | MDCK Permeability: | 0.00001600 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.017 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.959 | Plasma Protein Binding (PPB): | 95.23% |
| Volume Distribution (VD): | 3.053 | Fu: | 11.73% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.176 | CYP1A2-substrate: | 0.637 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.096 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.466 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.433 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.207 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.445 | Half-life (T1/2): | 0.932 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.028 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.391 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.226 | Carcinogencity: | 0.796 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.06 |
| Respiratory Toxicity: | 0.518 |
——————————————————————————————————————————
*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 | ||
| ENC003654 |  |
0.407 | D04FBR |  |
0.202 | ||
| ENC004514 |  |
0.400 | D06NSA |  |
0.186 | ||
| ENC003681 |  |
0.345 | D00SJE |  |
0.186 | ||
| ENC004512 |  |
0.339 | D0Y3KG |  |
0.185 | ||
| ENC005292 |  |
0.328 | D05GPO |  |
0.185 | ||
| ENC001585 |  |
0.326 | D0CT4D |  |
0.182 | ||
| ENC004513 |  |
0.323 | D0O3AB |  |
0.182 | ||
| ENC003204 |  |
0.310 | D04VIS |  |
0.178 | ||
| ENC003607 |  |
0.304 | D0F0YZ |  |
0.176 | ||
| ENC005910 |  |
0.304 | D06HLY |  |
0.176 | ||