NPs Basic Information
|
Name |
5,9-dihydroxy-2,4,6,8,10-pentamethyldodeca-2,6,10-trienal
|
| Molecular Formula | C17H28O3 | |
| IUPAC Name* |
5,9-dihydroxy-2,4,6,8,10-pentamethyldodeca-2,6,10-trienal
|
|
| SMILES |
CC=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C=O
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|
| InChI |
InChI=1S/C17H28O3/c1-7-12(3)16(19)14(5)9-15(6)17(20)13(4)8-11(2)10-18/h7-10,13-14,16-17,19-20H,1-6H3/b11-8+,12-7+,15-9+
|
|
| InChIKey |
VOGAFVFYRPIPRX-KCMYJDAASA-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: | 280.41 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.423 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.686 | MDCK Permeability: | 0.00000918 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.552 |
| Human Intestinal Absorption (HIA): | 0.59 | 20% Bioavailability (F20%): | 0.556 |
| 30% Bioavailability (F30%): | 0.725 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.612 | Plasma Protein Binding (PPB): | 84.98% |
| Volume Distribution (VD): | 1.773 | Fu: | 6.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.238 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.884 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.824 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.489 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.317 |
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ADMET: Excretion
| Clearance (CL): | 9.594 | Half-life (T1/2): | 0.544 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.507 |
| Drug-inuced Liver Injury (DILI): | 0.067 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.214 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.129 |
| Respiratory Toxicity: | 0.704 |
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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 | ||
| ENC005725 |  |
0.380 | D05QDC |  |
0.186 | ||
| ENC001847 |  |
0.351 | D02DGU |  |
0.183 | ||
| ENC005723 |  |
0.328 | D0G3PI |  |
0.183 | ||
| ENC005161 |  |
0.303 | D00DKK |  |
0.183 | ||
| ENC005724 |  |
0.299 | D09XWD |  |
0.172 | ||
| ENC005286 |  |
0.296 | D05XQE |  |
0.168 | ||
| ENC001732 |  |
0.262 | D0B1IP |  |
0.163 | ||
| ENC005823 |  |
0.257 | D0S7WX |  |
0.161 | ||
| ENC005822 |  |
0.257 | D0L5FY |  |
0.160 | ||
| ENC004634 |  |
0.256 | D0RA5Q |  |
0.158 | ||