NPs Basic Information
|
Name |
Musaolide D
|
| Molecular Formula | C12H20O3 | |
| IUPAC Name* |
3-hexan-2-yl-4-(methoxymethyl)-2H-furan-5-one
|
|
| SMILES |
CCCCC(C)C1=C(COC)C(=O)OC1
|
|
| InChI |
InChI=1S/C12H20O3/c1-4-5-6-9(2)10-8-15-12(13)11(10)7-14-3/h9H,4-8H2,1-3H3
|
|
| InChIKey |
YTAQIKAJJPSCKR-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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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: | 212.29 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.558 | MDCK Permeability: | 0.00002010 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.038 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.867 | Plasma Protein Binding (PPB): | 95.56% |
| Volume Distribution (VD): | 3.162 | Fu: | 6.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.484 | CYP1A2-substrate: | 0.864 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.316 |
| CYP2C9-inhibitor: | 0.136 | CYP2C9-substrate: | 0.308 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.586 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.211 |
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ADMET: Excretion
| Clearance (CL): | 9.327 | Half-life (T1/2): | 0.791 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.055 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.939 | Maximum Recommended Daily Dose: | 0.095 |
| Skin Sensitization: | 0.353 | Carcinogencity: | 0.911 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.106 |
| Respiratory Toxicity: | 0.945 |
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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 | ||
| ENC004513 |  |
0.466 | D0F0YZ |  |
0.239 | ||
| ENC004514 |  |
0.431 | D00MYT |  |
0.239 | ||
| ENC005500 |  |
0.377 | D0O3AB |  |
0.227 | ||
| ENC005501 |  |
0.377 | D0R6BR |  |
0.221 | ||
| ENC003654 |  |
0.362 | D0ZI4H |  |
0.212 | ||
| ENC003681 |  |
0.350 | D01QLH |  |
0.212 | ||
| ENC004903 |  |
0.339 | D06NSA |  |
0.211 | ||
| ENC004509 |  |
0.339 | D00SJE |  |
0.211 | ||
| ENC002550 |  |
0.333 | D0G2KD |  |
0.198 | ||
| ENC005857 |  |
0.323 | D0Y3KG |  |
0.196 | ||