NPs Basic Information
|
Name |
Aplojaveediin D
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
5-(4-formyl-3,5-dihydroxy-2-methylphenyl)pentanoic acid
|
|
| SMILES |
CC1=C(C(=C(C=C1CCCCC(=O)O)O)C=O)O
|
|
| InChI |
InChI=1S/C13H16O5/c1-8-9(4-2-3-5-12(16)17)6-11(15)10(7-14)13(8)18/h6-7,15,18H,2-5H2,1H3,(H,16,17)
|
|
| InChIKey |
UQBARJHQZZCNJX-UHFFFAOYSA-N
|
|
| Synonyms |
Aplojaveediin D; CHEMBL4644430
|
|
| CAS | NA | |
| PubChem CID | 156018947 | |
| ChEMBL ID | CHEMBL4644430 |
*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: | 252.26 | ALogp: | 2.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.534 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.225 | MDCK Permeability: | 0.00000380 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.856 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 95.61% |
| Volume Distribution (VD): | 0.242 | Fu: | 2.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.111 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.82 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.183 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.033 |
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ADMET: Excretion
| Clearance (CL): | 3.055 | Half-life (T1/2): | 0.915 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.076 |
| Drug-inuced Liver Injury (DILI): | 0.049 | AMES Toxicity: | 0.102 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.232 |
| Skin Sensitization: | 0.614 | Carcinogencity: | 0.073 |
| Eye Corrosion: | 0.877 | Eye Irritation: | 0.891 |
| Respiratory Toxicity: | 0.808 |
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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 | ||
| ENC004249 |  |
0.800 | D06JGH |  |
0.304 | ||
| ENC004428 |  |
0.768 | D0FD0H |  |
0.286 | ||
| ENC004248 |  |
0.717 | D0E4WR |  |
0.277 | ||
| ENC004247 |  |
0.709 | D0EP8X |  |
0.269 | ||
| ENC004427 |  |
0.627 | D0O1UZ |  |
0.261 | ||
| ENC001359 |  |
0.411 | D06AAP |  |
0.256 | ||
| ENC003315 |  |
0.408 | D0Z5BC |  |
0.254 | ||
| ENC002291 |  |
0.403 | D0YH0N |  |
0.253 | ||
| ENC000863 |  |
0.403 | D01CYA |  |
0.244 | ||
| ENC005368 |  |
0.386 | D0BA6T |  |
0.243 | ||