NPs Basic Information
|
Name |
Adeninealkylresorcinol
|
| Molecular Formula | C21H27N5O3 | |
| IUPAC Name* |
2-(6-aminopurin-9-yl)-9-(3-hydroxy-5-methoxyphenyl)nonan-4-one
|
|
| SMILES |
COc1cc(O)cc(CCCCCC(=O)CC(C)n2cnc3c(N)ncnc32)c1
|
|
| InChI |
InChI=1S/C21H27N5O3/c1-14(26-13-25-19-20(22)23-12-24-21(19)26)8-16(27)7-5-3-4-6-15-9-17(28)11-18(10-15)29-2/h9-14,28H,3-8H2,1-2H3,(H2,22,23,24)
|
|
| InChIKey |
DWIGGRCLBNNMEG-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 397.48 | ALogp: | 3.4 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.493 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.178 | MDCK Permeability: | 0.00000335 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.491 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.47 | Plasma Protein Binding (PPB): | 50.21% |
| Volume Distribution (VD): | 1.14 | Fu: | 42.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.543 | CYP1A2-substrate: | 0.651 |
| CYP2C19-inhibitor: | 0.719 | CYP2C19-substrate: | 0.082 |
| CYP2C9-inhibitor: | 0.337 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.963 | CYP2D6-substrate: | 0.267 |
| CYP3A4-inhibitor: | 0.755 | CYP3A4-substrate: | 0.263 |
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ADMET: Excretion
| Clearance (CL): | 11.473 | Half-life (T1/2): | 0.931 |
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ADMET: Toxicity
| hERG Blockers: | 0.075 | Human Hepatotoxicity (H-HT): | 0.932 |
| Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.677 | Maximum Recommended Daily Dose: | 0.939 |
| Skin Sensitization: | 0.721 | Carcinogencity: | 0.092 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.956 |
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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 | ||
| ENC005791 |  |
0.556 | D0D9HW |  |
0.327 | ||
| ENC005792 |  |
0.467 | D0D1BR |  |
0.299 | ||
| ENC004665 |  |
0.299 | D0U3YU |  |
0.279 | ||
| ENC002685 |  |
0.297 | D0T1LK |  |
0.271 | ||
| ENC004667 |  |
0.291 | D0ML1F |  |
0.261 | ||
| ENC004668 |  |
0.286 | D0U5CE |  |
0.254 | ||
| ENC004669 |  |
0.283 | D03LGG |  |
0.254 | ||
| ENC003972 |  |
0.283 | D06IAR |  |
0.250 | ||
| ENC003741 |  |
0.283 | D0NI0C |  |
0.250 | ||
| ENC003379 |  |
0.282 | D05CKR |  |
0.250 | ||