NPs Basic Information
|
Name |
6-Acetoxy-piliformic-acid
|
| Molecular Formula | C13H20O6 | |
| IUPAC Name* |
(2E,3S)-2-(6-acetyloxyhexylidene)-3-methylbutanedioic acid
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|
| SMILES |
C[C@@H](/C(=C\CCCCCOC(=O)C)/C(=O)O)C(=O)O
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|
| InChI |
InChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h7,9H,3-6,8H2,1-2H3,(H,15,16)(H,17,18)/b11-7+/t9-/m0/s1
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|
| InChIKey |
RYZDBQOHINYASH-FKVCUQLRSA-N
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|
| Synonyms |
6-Acetoxy-piliformic-acid; CHEBI:176818; Q63399477; (2E,3S)-2-(6-acetyloxyhexylidene)-3-methylbutanedioic acid
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|
| CAS | NA | |
| PubChem CID | 137628526 | |
| 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: | 272.29 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.38 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.821 | MDCK Permeability: | 0.00226073 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.808 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.437 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.533 | Plasma Protein Binding (PPB): | 36.13% |
| Volume Distribution (VD): | 0.308 | Fu: | 56.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.058 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.083 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.007 |
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ADMET: Excretion
| Clearance (CL): | 2.163 | Half-life (T1/2): | 0.862 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.052 |
| Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.404 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.984 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.073 |
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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 |  |
0.648 | D02GIU |  |
0.378 | ||
| ENC001885 |  |
0.648 | D0AY9Q |  |
0.296 | ||
| ENC005324 |  |
0.648 | D0E4WR |  |
0.288 | ||
| ENC005933 |  |
0.644 | D0Q6DX |  |
0.271 | ||
| ENC004920 |  |
0.534 | D03JSJ |  |
0.259 | ||
| ENC002991 |  |
0.508 | D0Z0MG |  |
0.258 | ||
| ENC001205 |  |
0.413 | D0Z5BC |  |
0.246 | ||
| ENC002389 |  |
0.408 | D09PPG |  |
0.245 | ||
| ENC000625 |  |
0.391 | D02HFD |  |
0.244 | ||
| ENC001667 |  |
0.373 | D0RN2W |  |
0.242 | ||