NPs Basic Information
|
Name |
(2E,3Z)-2-Ethylidene-6-methyl-3,5-heptadienal
|
| Molecular Formula | C10H14O | |
| IUPAC Name* |
(2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal
|
|
| SMILES |
C/C=C(\C=C/C=C(C)C)/C=O
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|
| InChI |
InChI=1S/C10H14O/c1-4-10(8-11)7-5-6-9(2)3/h4-8H,1-3H3/b7-5-,10-4+
|
|
| InChIKey |
GNLLTRIMWRZWBF-ACUVPTBSSA-N
|
|
| Synonyms |
3,5-Heptadienal, 2-ethylidene-6-methyl-; SCHEMBL12970010; (2E,3Z)-2-Ethylidene-6-methyl-3,5-heptadienal; (2E,3Z)-2-Ethylidene-6-methyl-3,5-heptadienal #
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|
| CAS | NA | |
| PubChem CID | 5369968 | |
| 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: | 150.22 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.342 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.159 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.911 | Plasma Protein Binding (PPB): | 88.41% |
| Volume Distribution (VD): | 1.892 | Fu: | 7.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.949 | CYP1A2-substrate: | 0.724 |
| CYP2C19-inhibitor: | 0.347 | CYP2C19-substrate: | 0.879 |
| CYP2C9-inhibitor: | 0.056 | CYP2C9-substrate: | 0.08 |
| CYP2D6-inhibitor: | 0.071 | CYP2D6-substrate: | 0.248 |
| CYP3A4-inhibitor: | 0.069 | CYP3A4-substrate: | 0.313 |
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ADMET: Excretion
| Clearance (CL): | 6.628 | Half-life (T1/2): | 0.771 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.117 | AMES Toxicity: | 0.131 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.865 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.674 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC001732 |  |
0.571 | D02DGU |  |
0.239 | ||
| ENC005823 |  |
0.347 | D00DKK |  |
0.239 | ||
| ENC005822 |  |
0.347 | D0G3PI |  |
0.239 | ||
| ENC001629 |  |
0.333 | D0S7WX |  |
0.229 | ||
| ENC001434 |  |
0.318 | D05QDC |  |
0.224 | ||
| ENC001424 |  |
0.318 | D0B1IP |  |
0.207 | ||
| ENC005835 |  |
0.294 | D0F1GS |  |
0.179 | ||
| ENC001718 |  |
0.279 | D0Z4NI |  |
0.179 | ||
| ENC000313 |  |
0.278 | D0A7MY |  |
0.170 | ||
| ENC003852 |  |
0.274 | D0M1PQ |  |
0.170 | ||