NPs Basic Information
|
Name |
Daldiniol E
|
| Molecular Formula | C14H18O3 | |
| IUPAC Name* |
5-[5-(hydroxymethyl)-2-methoxyphenyl]-2-methylpenta-3,4-dien-1-ol
|
|
| SMILES |
COc1ccc(CO)cc1C=C=CC(C)CO
|
|
| InChI |
InChI=1S/C14H18O3/c1-11(9-15)4-3-5-13-8-12(10-16)6-7-14(13)17-2/h4-8,11,15-16H,9-10H2,1-2H3
|
|
| InChIKey |
NDUMROVEGMQRQY-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: | 234.29 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.77 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.702 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.826 | Pgp-substrate: | 0.637 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.811 | Plasma Protein Binding (PPB): | 67.32% |
| Volume Distribution (VD): | 1.208 | Fu: | 44.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.343 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.854 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.435 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.074 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.34 |
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ADMET: Excretion
| Clearance (CL): | 10.114 | Half-life (T1/2): | 0.863 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.762 |
| Drug-inuced Liver Injury (DILI): | 0.156 | AMES Toxicity: | 0.065 |
| Rat Oral Acute Toxicity: | 0.097 | Maximum Recommended Daily Dose: | 0.151 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.807 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.746 |
| Respiratory Toxicity: | 0.15 |
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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 | ||
| ENC004653 |  |
0.542 | D0E9CD |  |
0.305 | ||
| ENC004651 |  |
0.419 | D03LGG |  |
0.301 | ||
| ENC004656 |  |
0.419 | D0U5CE |  |
0.301 | ||
| ENC004091 |  |
0.387 | D09GYT |  |
0.299 | ||
| ENC000507 |  |
0.379 | D02XJY |  |
0.280 | ||
| ENC004658 |  |
0.369 | D0Q9ON |  |
0.273 | ||
| ENC006038 |  |
0.358 | D0U0OT |  |
0.261 | ||
| ENC002786 |  |
0.348 | D0C6OQ |  |
0.257 | ||
| ENC000095 |  |
0.333 | D0Q1IT |  |
0.245 | ||
| ENC002943 |  |
0.329 | D0D1DI |  |
0.245 | ||