NPs Basic Information
|
Name |
Daldiniol B
|
| Molecular Formula | C12H10O3 | |
| IUPAC Name* |
4-methoxy-3-(3-oxobut-1-ynyl)benzaldehyde
|
|
| SMILES |
COc1ccc(C=O)cc1C#CC(C)=O
|
|
| InChI |
InChI=1S/C12H10O3/c1-9(14)3-5-11-7-10(8-13)4-6-12(11)15-2/h4,6-8H,1-2H3
|
|
| InChIKey |
DLHHALLWAQYTGT-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: | 202.21 | ALogp: | 1.4 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.544 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.482 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.053 | 20% Bioavailability (F20%): | 0.033 |
| 30% Bioavailability (F30%): | 0.451 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.585 | Plasma Protein Binding (PPB): | 75.13% |
| Volume Distribution (VD): | 1.156 | Fu: | 5.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.922 | CYP1A2-substrate: | 0.838 |
| CYP2C19-inhibitor: | 0.684 | CYP2C19-substrate: | 0.474 |
| CYP2C9-inhibitor: | 0.445 | CYP2C9-substrate: | 0.73 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.516 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.303 |
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ADMET: Excretion
| Clearance (CL): | 7.188 | Half-life (T1/2): | 0.584 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.037 |
| Drug-inuced Liver Injury (DILI): | 0.838 | AMES Toxicity: | 0.846 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.806 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.882 |
| Eye Corrosion: | 0.986 | Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.981 |
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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 | ||
| ENC004651 |  |
0.640 | D0E9CD |  |
0.511 | ||
| ENC004656 |  |
0.491 | D02XJY |  |
0.286 | ||
| ENC000068 |  |
0.479 | D0E6OC |  |
0.286 | ||
| ENC004654 |  |
0.435 | D02LCR |  |
0.266 | ||
| ENC000478 |  |
0.382 | D09GYT |  |
0.266 | ||
| ENC004653 |  |
0.371 | D05CKR |  |
0.254 | ||
| ENC001101 |  |
0.362 | D0AN7B |  |
0.254 | ||
| ENC004988 |  |
0.362 | D03QGM |  |
0.253 | ||
| ENC000712 |  |
0.357 | D0GY5Z |  |
0.246 | ||
| ENC002891 |  |
0.357 | D0V9EN |  |
0.246 | ||