NPs Basic Information
|
Name |
Aplojaveediin C
|
| Molecular Formula | C13H18O5 | |
| IUPAC Name* |
4-[(4S)-4,5-dihydroxypentyl]-2,6-dihydroxy-3-methylbenzaldehyde
|
|
| SMILES |
CC1=C(C(=C(C=C1CCC[C@@H](CO)O)O)C=O)O
|
|
| InChI |
InChI=1S/C13H18O5/c1-8-9(3-2-4-10(16)6-14)5-12(17)11(7-15)13(8)18/h5,7,10,14,16-18H,2-4,6H2,1H3/t10-/m0/s1
|
|
| InChIKey |
BGRFUFSSPJCPCK-JTQLQIEISA-N
|
|
| Synonyms |
Aplojaveediin C
|
|
| CAS | NA | |
| PubChem CID | 156582741 | |
| 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: | 254.28 | ALogp: | 1.3 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.574 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.912 | MDCK Permeability: | 0.00000387 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.835 |
| Human Intestinal Absorption (HIA): | 0.179 | 20% Bioavailability (F20%): | 0.978 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.264 | Plasma Protein Binding (PPB): | 83.90% |
| Volume Distribution (VD): | 0.685 | Fu: | 13.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.282 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.173 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.422 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.225 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.093 |
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ADMET: Excretion
| Clearance (CL): | 12.735 | Half-life (T1/2): | 0.904 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.275 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.485 |
| Skin Sensitization: | 0.859 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.27 | Eye Irritation: | 0.891 |
| Respiratory Toxicity: | 0.829 |
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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 |  |
0.679 | D06JGH |  |
0.286 | ||
| ENC004248 |  |
0.655 | D07MUN |  |
0.246 | ||
| ENC004250 |  |
0.627 | D06KYN |  |
0.242 | ||
| ENC004249 |  |
0.579 | D0J7RK |  |
0.236 | ||
| ENC004428 |  |
0.571 | D07AHW |  |
0.234 | ||
| ENC001359 |  |
0.411 | D0K5CB |  |
0.224 | ||
| ENC004668 |  |
0.410 | D02ZJI |  |
0.224 | ||
| ENC004977 |  |
0.373 | D0YH0N |  |
0.224 | ||
| ENC005282 |  |
0.353 | D04PHC |  |
0.221 | ||
| ENC002292 |  |
0.350 | D0O1UZ |  |
0.220 | ||