NPs Basic Information
|
Name |
2-(2,3-Epoxy-1,3-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl) benzaldehyde
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| Molecular Formula | C19H22O3 | |
| IUPAC Name* |
6-[(3-butylideneoxiran-2-ylidene)methyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
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|
| SMILES |
CCCC=C1C(=CC2=C(C(=C(C=C2)CC=C(C)C)O)C=O)O1
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|
| InChI |
InChI=1S/C19H22O3/c1-4-5-6-17-18(22-17)11-15-10-9-14(8-7-13(2)3)19(21)16(15)12-20/h6-7,9-12,21H,4-5,8H2,1-3H3
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|
| InChIKey |
BKFATRZWUAKIEO-UHFFFAOYSA-N
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|
| Synonyms |
2-(2,3-epoxy-1,3-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl) benzaldehyde
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|
| CAS | NA | |
| PubChem CID | 155907371 | |
| ChEMBL ID | NA |
*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: | 298.4 | ALogp: | 5.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.447 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.958 | MDCK Permeability: | 0.00003470 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.065 | Plasma Protein Binding (PPB): | 99.92% |
| Volume Distribution (VD): | 5.469 | Fu: | 1.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.191 |
| CYP2C19-inhibitor: | 0.952 | CYP2C19-substrate: | 0.297 |
| CYP2C9-inhibitor: | 0.821 | CYP2C9-substrate: | 0.892 |
| CYP2D6-inhibitor: | 0.509 | CYP2D6-substrate: | 0.701 |
| CYP3A4-inhibitor: | 0.487 | CYP3A4-substrate: | 0.15 |
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ADMET: Excretion
| Clearance (CL): | 6.46 | Half-life (T1/2): | 0.478 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.694 |
| Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.199 |
| Rat Oral Acute Toxicity: | 0.806 | Maximum Recommended Daily Dose: | 0.839 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.374 |
| Eye Corrosion: | 0.041 | Eye Irritation: | 0.86 |
| Respiratory Toxicity: | 0.883 |
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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 | ||
| ENC002728 |  |
0.476 | D03VFL |  |
0.230 | ||
| ENC002292 |  |
0.458 | D06BLQ |  |
0.214 | ||
| ENC003327 |  |
0.440 | D0W6DG |  |
0.202 | ||
| ENC002291 |  |
0.424 | D0N1WU |  |
0.200 | ||
| ENC000863 |  |
0.407 | D05GPO |  |
0.200 | ||
| ENC003326 |  |
0.384 | D0Q0PR |  |
0.200 | ||
| ENC002204 |  |
0.378 | D06JGH |  |
0.198 | ||
| ENC004988 |  |
0.375 | D03LGG |  |
0.196 | ||
| ENC005183 |  |
0.359 | D0U5CE |  |
0.196 | ||
| ENC005507 |  |
0.357 | D00FSV |  |
0.188 | ||