NPs Basic Information
|
Name |
Aplojaveediin E
|
| Molecular Formula | C14H18O5 | |
| IUPAC Name* |
methyl 5-(4-formyl-3,5-dihydroxy-2-methylphenyl)pentanoate
|
|
| SMILES |
CC1=C(C(=C(C=C1CCCCC(=O)OC)O)C=O)O
|
|
| InChI |
InChI=1S/C14H18O5/c1-9-10(5-3-4-6-13(17)19-2)7-12(16)11(8-15)14(9)18/h7-8,16,18H,3-6H2,1-2H3
|
|
| InChIKey |
HYLWPTKCDLKAKB-UHFFFAOYSA-N
|
|
| Synonyms |
Aplojaveediin E
|
|
| CAS | NA | |
| PubChem CID | 156582742 | |
| 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: | 266.29 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.47 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.657 | MDCK Permeability: | 0.00002060 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.78 | Plasma Protein Binding (PPB): | 90.92% |
| Volume Distribution (VD): | 0.748 | Fu: | 7.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.738 |
| CYP2C19-inhibitor: | 0.509 | CYP2C19-substrate: | 0.197 |
| CYP2C9-inhibitor: | 0.316 | CYP2C9-substrate: | 0.868 |
| CYP2D6-inhibitor: | 0.301 | CYP2D6-substrate: | 0.355 |
| CYP3A4-inhibitor: | 0.255 | CYP3A4-substrate: | 0.17 |
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ADMET: Excretion
| Clearance (CL): | 10.007 | Half-life (T1/2): | 0.893 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.147 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.496 |
| Skin Sensitization: | 0.646 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.597 | Eye Irritation: | 0.791 |
| Respiratory Toxicity: | 0.677 |
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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 | ||
| ENC004250 |  |
0.768 | D06JGH |  |
0.292 | ||
| ENC004248 |  |
0.709 | D0U5CE |  |
0.273 | ||
| ENC004247 |  |
0.644 | D03LGG |  |
0.273 | ||
| ENC004249 |  |
0.632 | D0O1UZ |  |
0.267 | ||
| ENC004427 |  |
0.571 | D09ANG |  |
0.250 | ||
| ENC004671 |  |
0.500 | D0U0OT |  |
0.247 | ||
| ENC003542 |  |
0.432 | D0OL6O |  |
0.242 | ||
| ENC001359 |  |
0.414 | D03XTC |  |
0.239 | ||
| ENC002291 |  |
0.405 | D0J1VY |  |
0.239 | ||
| ENC000863 |  |
0.405 | D0ZI4H |  |
0.238 | ||