NPs Basic Information
|
Name |
Aplojaveediin B
|
| Molecular Formula | C13H18O4 | |
| IUPAC Name* |
2,6-dihydroxy-4-(5-hydroxypentyl)-3-methylbenzaldehyde
|
|
| SMILES |
CC1=C(C(=C(C=C1CCCCCO)O)C=O)O
|
|
| InChI |
InChI=1S/C13H18O4/c1-9-10(5-3-2-4-6-14)7-12(16)11(8-15)13(9)17/h7-8,14,16-17H,2-6H2,1H3
|
|
| InChIKey |
CSLRUQFXTRFIRS-UHFFFAOYSA-N
|
|
| Synonyms |
Aplojaveediin B; CHEMBL4634875
|
|
| CAS | NA | |
| PubChem CID | 156014455 | |
| ChEMBL ID | CHEMBL4634875 |
*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: | 238.28 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.525 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.779 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.307 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.568 | Plasma Protein Binding (PPB): | 87.13% |
| Volume Distribution (VD): | 0.736 | Fu: | 10.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.813 | CYP1A2-substrate: | 0.478 |
| CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.157 |
| CYP2C9-inhibitor: | 0.069 | CYP2C9-substrate: | 0.68 |
| CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.097 | CYP3A4-substrate: | 0.103 |
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ADMET: Excretion
| Clearance (CL): | 10.087 | Half-life (T1/2): | 0.831 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.288 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.352 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.848 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.841 |
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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 | ||
| ENC004248 |  |
0.745 | D06JGH |  |
0.294 | ||
| ENC004250 |  |
0.709 | D0MM8N |  |
0.273 | ||
| ENC004427 |  |
0.679 | D07MUN |  |
0.254 | ||
| ENC004428 |  |
0.644 | D0O1UZ |  |
0.253 | ||
| ENC004249 |  |
0.600 | D04VKS |  |
0.252 | ||
| ENC000863 |  |
0.452 | D06KYN |  |
0.247 | ||
| ENC001359 |  |
0.426 | D0P1FO |  |
0.222 | ||
| ENC004670 |  |
0.425 | D0L5YV |  |
0.220 | ||
| ENC004667 |  |
0.413 | D0YH0N |  |
0.214 | ||
| ENC002291 |  |
0.413 | D0J7RK |  |
0.213 | ||