NPs Basic Information
|
Name |
2-Heptenal, (Z)-
|
| Molecular Formula | C7H12O | |
| IUPAC Name* |
(Z)-hept-2-enal
|
|
| SMILES |
CCCC/C=C\C=O
|
|
| InChI |
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5-
|
|
| InChIKey |
NDFKTBCGKNOHPJ-WAYWQWQTSA-N
|
|
| Synonyms |
2-Heptenal, (Z)-; (Z)-2-Heptenal; (Z)-Hept-2-enal; cis-Hept-2-enal; 57266-86-1; Hept-cis-2-enal; (2Z)-2-Heptenal #; SCHEMBL14369435; DTXSID10880830; ZINC13544962
|
|
| CAS | 57266-86-1 | |
| PubChem CID | 5362616 | |
| 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: | 112.17 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.31 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.109 | MDCK Permeability: | 0.00002670 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.075 |
| 30% Bioavailability (F30%): | 0.918 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 67.64% |
| Volume Distribution (VD): | 1.237 | Fu: | 34.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.887 | CYP1A2-substrate: | 0.656 |
| CYP2C19-inhibitor: | 0.272 | CYP2C19-substrate: | 0.832 |
| CYP2C9-inhibitor: | 0.06 | CYP2C9-substrate: | 0.141 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.169 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 8.035 | Half-life (T1/2): | 0.79 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.444 |
| Drug-inuced Liver Injury (DILI): | 0.205 | AMES Toxicity: | 0.693 |
| Rat Oral Acute Toxicity: | 0.924 | Maximum Recommended Daily Dose: | 0.333 |
| Skin Sensitization: | 0.941 | Carcinogencity: | 0.717 |
| Eye Corrosion: | 0.97 | Eye Irritation: | 0.993 |
| 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 | ||
| ENC001597 |  |
0.808 | D01QLH |  |
0.257 | ||
| ENC001598 |  |
0.724 | D0UE9X |  |
0.234 | ||
| ENC001599 |  |
0.656 | D0O1TC |  |
0.214 | ||
| ENC001600 |  |
0.606 | D06FEA |  |
0.197 | ||
| ENC001808 |  |
0.606 | D0O1PH |  |
0.189 | ||
| ENC001601 |  |
0.600 | D0N3NO |  |
0.185 | ||
| ENC001724 |  |
0.513 | D03ZFG |  |
0.179 | ||
| ENC001683 |  |
0.419 | D0Y3KG |  |
0.171 | ||
| ENC001725 |  |
0.375 | D0OR6A |  |
0.170 | ||
| ENC001787 |  |
0.368 | D0O3AB |  |
0.170 | ||