NPs Basic Information
|
Name |
Mutolide
|
| Molecular Formula | C14H20O4 | |
| IUPAC Name* |
(3E,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
|
|
| SMILES |
C[C@@H]1CCC/C=C/[C@@H](/C=C/[C@@H](/C=C/C(=O)O1)O)O
|
|
| InChI |
InChI=1S/C14H20O4/c1-11-5-3-2-4-6-12(15)7-8-13(16)9-10-14(17)18-11/h4,6-13,15-16H,2-3,5H2,1H3/b6-4+,8-7+,10-9+/t11-,12+,13+/m1/s1
|
|
| InChIKey |
SAORJUUJHIHDBZ-ZBKWACTISA-N
|
|
| Synonyms |
Mutolide; J-016880
|
|
| CAS | NA | |
| PubChem CID | 643688 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 252.31 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.511 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.502 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0.872 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.862 | Plasma Protein Binding (PPB): | 49.98% |
| Volume Distribution (VD): | 0.442 | Fu: | 53.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.124 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.907 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.691 |
| CYP3A4-inhibitor: | 0.092 | CYP3A4-substrate: | 0.129 |
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ADMET: Excretion
| Clearance (CL): | 6.677 | Half-life (T1/2): | 0.93 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.122 |
| Drug-inuced Liver Injury (DILI): | 0.336 | AMES Toxicity: | 0.867 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.727 |
| Skin Sensitization: | 0.158 | Carcinogencity: | 0.208 |
| Eye Corrosion: | 0.844 | Eye Irritation: | 0.413 |
| Respiratory Toxicity: | 0.043 |
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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 | ||
| ENC005407 |  |
1.000 | D02FEM |  |
0.216 | ||
| ENC003835 |  |
0.746 | D0WE3O |  |
0.209 | ||
| ENC002189 |  |
0.654 | D0K7LU |  |
0.193 | ||
| ENC003467 |  |
0.639 | D03DIG |  |
0.189 | ||
| ENC003465 |  |
0.639 | D0P0HT |  |
0.184 | ||
| ENC001867 |  |
0.585 | D08PIQ |  |
0.183 | ||
| ENC001433 |  |
0.571 | D0CZ1Q |  |
0.183 | ||
| ENC004599 |  |
0.559 | D06WTZ |  |
0.182 | ||
| ENC004602 |  |
0.559 | D03BLF |  |
0.179 | ||
| ENC005098 |  |
0.559 | D0CW1P |  |
0.179 | ||