NPs Basic Information
|
Name |
Aplojaveediin F
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
3-(4-formyl-3,5-dihydroxy-2-methylphenyl)propanoic acid
|
|
| SMILES |
CC1=C(C(=C(C=C1CCC(=O)O)O)C=O)O
|
|
| InChI |
InChI=1S/C11H12O5/c1-6-7(2-3-10(14)15)4-9(13)8(5-12)11(6)16/h4-5,13,16H,2-3H2,1H3,(H,14,15)
|
|
| InChIKey |
XQESXFJPSMWQTF-UHFFFAOYSA-N
|
|
| Synonyms |
Aplojaveediin F; CHEMBL4641979
|
|
| CAS | NA | |
| PubChem CID | 156017011 | |
| ChEMBL ID | CHEMBL4641979 |
*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: | 224.21 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.676 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.353 | MDCK Permeability: | 0.00000322 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.17 |
| 30% Bioavailability (F30%): | 0.503 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.05 | Plasma Protein Binding (PPB): | 91.51% |
| Volume Distribution (VD): | 0.321 | Fu: | 4.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.087 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.655 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.173 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.037 |
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ADMET: Excretion
| Clearance (CL): | 5.127 | Half-life (T1/2): | 0.899 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.079 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.134 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.189 |
| Skin Sensitization: | 0.463 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.871 | Eye Irritation: | 0.876 |
| Respiratory Toxicity: | 0.593 |
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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 |  |
0.800 | D06JGH |  |
0.333 | ||
| ENC004428 |  |
0.632 | D06AAP |  |
0.296 | ||
| ENC004248 |  |
0.604 | D0YH0N |  |
0.273 | ||
| ENC004247 |  |
0.600 | D0BA6T |  |
0.266 | ||
| ENC004427 |  |
0.579 | D0V9EN |  |
0.262 | ||
| ENC001359 |  |
0.460 | D08HVR |  |
0.254 | ||
| ENC004672 |  |
0.429 | D0P7JZ |  |
0.254 | ||
| ENC005368 |  |
0.422 | D0J1VY |  |
0.250 | ||
| ENC006056 |  |
0.411 | D07MUN |  |
0.250 | ||
| ENC005752 |  |
0.407 | D0Y7PG |  |
0.247 | ||