NPs Basic Information
|
Name |
Musaolide F
|
| Molecular Formula | C8H10O4 | |
| IUPAC Name* |
3-acetyl-4-(methoxymethyl)-2H-furan-5-one
|
|
| SMILES |
COCC1=C(C(C)=O)COC1=O
|
|
| InChI |
InChI=1S/C8H10O4/c1-5(9)6-4-12-8(10)7(6)3-11-2/h3-4H2,1-2H3
|
|
| InChIKey |
UZQHCJJDRDTCGW-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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|---|
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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: | 170.16 | ALogp: | 0.1 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.578 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.678 | MDCK Permeability: | 0.00001040 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.27 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.608 | Plasma Protein Binding (PPB): | 70.05% |
| Volume Distribution (VD): | 0.862 | Fu: | 59.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.28 | CYP1A2-substrate: | 0.58 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.194 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.314 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.198 |
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ADMET: Excretion
| Clearance (CL): | 8.682 | Half-life (T1/2): | 0.894 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.186 |
| Drug-inuced Liver Injury (DILI): | 0.527 | AMES Toxicity: | 0.252 |
| Rat Oral Acute Toxicity: | 0.932 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.41 | Carcinogencity: | 0.95 |
| Eye Corrosion: | 0.03 | Eye Irritation: | 0.148 |
| Respiratory Toxicity: | 0.867 |
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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 | ||
| ENC004512 |  |
0.431 | D04FBR |  |
0.202 | ||
| ENC004513 |  |
0.407 | D0W6CA |  |
0.185 | ||
| ENC003654 |  |
0.400 | D02DPU |  |
0.185 | ||
| ENC004509 |  |
0.400 | D0Q4XQ |  |
0.184 | ||
| ENC003204 |  |
0.346 | D0ZK8H |  |
0.182 | ||
| ENC005499 |  |
0.341 | D07UXP |  |
0.181 | ||
| ENC003726 |  |
0.333 | D0AN7B |  |
0.176 | ||
| ENC003607 |  |
0.314 | D05CKR |  |
0.176 | ||
| ENC004568 |  |
0.306 | D09JBP |  |
0.176 | ||
| ENC005910 |  |
0.288 | D01ZEC |  |
0.175 | ||