NPs Basic Information
|
Name |
Musaolide C
|
| Molecular Formula | C11H16O4 | |
| IUPAC Name* |
7-hydroxy-7-methyl-6-propyl-4,6-dihydro-1H-furo[3,4-c]pyran-3-one
|
|
| SMILES |
CCCC1OCC2=C(COC2=O)C1(C)O
|
|
| InChI |
InChI=1S/C11H16O4/c1-3-4-9-11(2,13)8-6-15-10(12)7(8)5-14-9/h9,13H,3-6H2,1-2H3/t9-,11-/m0/s1
|
|
| InChIKey |
FSPLGQRBQVAYKQ-ONGXEEELSA-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: | 212.24 | ALogp: | 0.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.699 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.651 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.878 | Plasma Protein Binding (PPB): | 87.14% |
| Volume Distribution (VD): | 2.476 | Fu: | 26.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.32 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.304 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.198 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.387 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.161 |
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ADMET: Excretion
| Clearance (CL): | 11.697 | Half-life (T1/2): | 0.882 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.076 | AMES Toxicity: | 0.187 |
| Rat Oral Acute Toxicity: | 0.943 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.242 | Carcinogencity: | 0.943 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.818 |
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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 | D0G6AB |  |
0.212 | ||
| ENC003681 |  |
0.350 | D0CT4D |  |
0.209 | ||
| ENC004515 |  |
0.333 | D04VIS |  |
0.198 | ||
| ENC004516 |  |
0.333 | D0A2AJ |  |
0.197 | ||
| ENC002407 |  |
0.324 | D0Q4XQ |  |
0.196 | ||
| ENC005293 |  |
0.318 | D05OQJ |  |
0.190 | ||
| ENC003431 |  |
0.318 | D09JBP |  |
0.190 | ||
| ENC001986 |  |
0.313 | D0Y7IU |  |
0.187 | ||
| ENC003165 |  |
0.303 | D04QNO |  |
0.187 | ||
| ENC002920 |  |
0.301 | D06HLY |  |
0.186 | ||