NPs Basic Information
|
Name |
9,17-Octadecadienal, (Z)-
|
| Molecular Formula | C18H32O | |
| IUPAC Name* |
(9Z)-octadeca-9,17-dienal
|
|
| SMILES |
C=CCCCCCC/C=C\CCCCCCCC=O
|
|
| InChI |
InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,9-10,18H,1,3-8,11-17H2/b10-9-
|
|
| InChIKey |
RXORHYFDDNAOQS-KTKRTIGZSA-N
|
|
| Synonyms |
9,17-Octadecadienal, (Z)-; 56554-35-9; (z)-9,17-octadecadienal; 9,17-OCTADECADIENAL (Z); SCHEMBL3966133; (9Z)-9,17-Octadecadienal #; DTXSID501015908
|
|
| CAS | 56554-35-9 | |
| PubChem CID | 5365667 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 264.4 | ALogp: | 6.7 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.199 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.87 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.999 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 93.16% |
| Volume Distribution (VD): | 3.082 | Fu: | 1.33% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.323 | CYP1A2-substrate: | 0.21 |
| CYP2C19-inhibitor: | 0.368 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.241 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.606 | CYP2D6-substrate: | 0.891 |
| CYP3A4-inhibitor: | 0.692 | CYP3A4-substrate: | 0.083 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.617 | Half-life (T1/2): | 0.685 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.225 | Human Hepatotoxicity (H-HT): | 0.036 |
| Drug-inuced Liver Injury (DILI): | 0.019 | AMES Toxicity: | 0.19 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.062 |
| Skin Sensitization: | 0.985 | Carcinogencity: | 0.324 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.959 |
——————————————————————————————————————————
*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 | ||
| ENC001694 |  |
0.733 | D0O1PH |  |
0.494 | ||
| ENC001686 |  |
0.719 | D0Z5BC |  |
0.422 | ||
| ENC001666 |  |
0.625 | D0O1TC |  |
0.422 | ||
| ENC001665 |  |
0.621 | D0OR6A |  |
0.374 | ||
| ENC001591 |  |
0.556 | D0UE9X |  |
0.349 | ||
| ENC001592 |  |
0.556 | D0Z5SM |  |
0.346 | ||
| ENC001602 |  |
0.556 | D05ATI |  |
0.342 | ||
| ENC001419 |  |
0.556 | D07ILQ |  |
0.322 | ||
| ENC001699 |  |
0.556 | D0Y8DP |  |
0.297 | ||
| ENC001646 |  |
0.556 | D05QNO |  |
0.288 | ||