NPs Basic Information
|
Name |
5′,6′-dehydropiliformic acid
|
| Molecular Formula | C11H16O4 | |
| IUPAC Name* |
2-hex-5-enylidene-3-methylbutanedioicacid
|
|
| SMILES |
C=CCCCC=C(C(=O)O)C(C)C(=O)O
|
|
| InChI |
InChI=1S/C11H16O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h3,7-8H,1,4-6H2,2H3,(H,12,13)(H,14,15)/b9-7+/t8-/m0/s1
|
|
| InChIKey |
XXJJXRVXYCYMBK-INTFFVIUSA-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: | 212.24 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.386 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.55 | MDCK Permeability: | 0.00192360 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.086 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.391 | Plasma Protein Binding (PPB): | 81.57% |
| Volume Distribution (VD): | 0.235 | Fu: | 4.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.081 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.867 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.007 |
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ADMET: Excretion
| Clearance (CL): | 4.091 | Half-life (T1/2): | 0.876 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.113 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.798 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.987 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.855 |
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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 | ||
| ENC004866 |  |
0.660 | D02GIU |  |
0.291 | ||
| ENC001885 |  |
0.660 | D00ENY |  |
0.280 | ||
| ENC005324 |  |
0.660 | D0Z5BC |  |
0.271 | ||
| ENC003534 |  |
0.534 | D0X5SI |  |
0.264 | ||
| ENC002991 |  |
0.473 | D0Z0MG |  |
0.263 | ||
| ENC005933 |  |
0.433 | D06VNK |  |
0.255 | ||
| ENC005934 |  |
0.383 | D07WXE |  |
0.242 | ||
| ENC002150 |  |
0.345 | D0G4JI |  |
0.238 | ||
| ENC000795 |  |
0.314 | D01GYK |  |
0.235 | ||
| ENC002268 |  |
0.313 | D0E4WR |  |
0.233 | ||