NPs Basic Information
|
Name |
Daldiniol A
|
| Molecular Formula | C12H12O3 | |
| IUPAC Name* |
4-[5-(hydroxymethyl)-2-methoxyphenyl]but-3-yn-2-one
|
|
| SMILES |
COc1ccc(CO)cc1C#CC(C)=O
|
|
| InChI |
InChI=1S/C12H12O3/c1-9(14)3-5-11-7-10(8-13)4-6-12(11)15-2/h4,6-7,13H,8H2,1-2H3
|
|
| InChIKey |
YACSZJBEOMHRBB-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: | 204.22 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.744 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.311 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.2 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.571 | Plasma Protein Binding (PPB): | 68.39% |
| Volume Distribution (VD): | 0.93 | Fu: | 11.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.795 | CYP1A2-substrate: | 0.87 |
| CYP2C19-inhibitor: | 0.792 | CYP2C19-substrate: | 0.791 |
| CYP2C9-inhibitor: | 0.449 | CYP2C9-substrate: | 0.77 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.804 |
| CYP3A4-inhibitor: | 0.144 | CYP3A4-substrate: | 0.546 |
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ADMET: Excretion
| Clearance (CL): | 8.382 | Half-life (T1/2): | 0.842 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.846 | AMES Toxicity: | 0.634 |
| Rat Oral Acute Toxicity: | 0.251 | Maximum Recommended Daily Dose: | 0.117 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.775 |
| Eye Corrosion: | 0.822 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.975 |
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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 | ||
| ENC004656 |  |
0.783 | D0E9CD |  |
0.340 | ||
| ENC004652 |  |
0.640 | D02XJY |  |
0.324 | ||
| ENC004653 |  |
0.604 | D05CKR |  |
0.309 | ||
| ENC004655 |  |
0.519 | D0U0OT |  |
0.306 | ||
| ENC004654 |  |
0.459 | D0C6OQ |  |
0.302 | ||
| ENC004657 |  |
0.419 | D03LGG |  |
0.291 | ||
| ENC002891 |  |
0.382 | D0U5CE |  |
0.291 | ||
| ENC000478 |  |
0.382 | D09GYT |  |
0.286 | ||
| ENC000777 |  |
0.382 | D0Y6KO |  |
0.279 | ||
| ENC001055 |  |
0.377 | D0AN7B |  |
0.271 | ||