NPs Basic Information
|
Name |
Aplojaveediin A
|
| Molecular Formula | C13H18O3 | |
| IUPAC Name* |
2,6-dihydroxy-3-methyl-4-pentylbenzaldehyde
|
|
| SMILES |
CCCCCC1=CC(=C(C(=C1C)O)C=O)O
|
|
| InChI |
InChI=1S/C13H18O3/c1-3-4-5-6-10-7-12(15)11(8-14)13(16)9(10)2/h7-8,15-16H,3-6H2,1-2H3
|
|
| InChIKey |
HGJPTHGLIAQYGB-UHFFFAOYSA-N
|
|
| Synonyms |
Aplojaveediin A; CHEMBL4640740
|
|
| CAS | NA | |
| PubChem CID | 156015525 | |
| ChEMBL ID | CHEMBL4640740 |
*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: | 222.28 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.589 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.683 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.98 |
| 30% Bioavailability (F30%): | 0.892 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.68 | Plasma Protein Binding (PPB): | 97.34% |
| Volume Distribution (VD): | 1.46 | Fu: | 2.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.804 |
| CYP2C19-inhibitor: | 0.571 | CYP2C19-substrate: | 0.318 |
| CYP2C9-inhibitor: | 0.492 | CYP2C9-substrate: | 0.86 |
| CYP2D6-inhibitor: | 0.575 | CYP2D6-substrate: | 0.533 |
| CYP3A4-inhibitor: | 0.226 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 5.85 | Half-life (T1/2): | 0.568 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.068 | AMES Toxicity: | 0.404 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.786 |
| Skin Sensitization: | 0.909 | Carcinogencity: | 0.123 |
| Eye Corrosion: | 0.925 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.898 |
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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 | ||
| ENC004247 |  |
0.745 | D0O1UZ |  |
0.342 | ||
| ENC004250 |  |
0.717 | D0P1FO |  |
0.305 | ||
| ENC004428 |  |
0.709 | D06JGH |  |
0.288 | ||
| ENC004427 |  |
0.655 | D04VKS |  |
0.273 | ||
| ENC004249 |  |
0.604 | D0L7AS |  |
0.245 | ||
| ENC000863 |  |
0.515 | D0J1VY |  |
0.232 | ||
| ENC002292 |  |
0.493 | D06KYN |  |
0.227 | ||
| ENC001359 |  |
0.480 | D01QLH |  |
0.226 | ||
| ENC004625 |  |
0.473 | D07MUN |  |
0.226 | ||
| ENC002291 |  |
0.431 | D0YF3X |  |
0.225 | ||