NPs Basic Information
|
Name |
Pestalotiopsol A
|
| Molecular Formula | C11H20O3 | |
| IUPAC Name* |
(2Z,3R,4S)-2-[(E)-but-2-enylidene]heptane-1,3,4-triol
|
|
| SMILES |
CCC[C@@H]([C@@H](/C(=C\C=C\C)/CO)O)O
|
|
| InChI |
InChI=1S/C11H20O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3,5,7,10-14H,4,6,8H2,1-2H3/b5-3+,9-7-/t10-,11+/m0/s1
|
|
| InChIKey |
LHCXNDUUQILQIH-DMABKHLUSA-N
|
|
| Synonyms |
Pestalotiopsol A
|
|
| CAS | NA | |
| PubChem CID | 139588206 | |
| 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: | 200.27 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.568 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.301 | MDCK Permeability: | 0.00001470 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.081 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.231 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.12 | Plasma Protein Binding (PPB): | 44.82% |
| Volume Distribution (VD): | 0.984 | Fu: | 54.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.154 | CYP1A2-substrate: | 0.112 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.783 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.801 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.38 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.147 |
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ADMET: Excretion
| Clearance (CL): | 4.173 | Half-life (T1/2): | 0.815 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.895 |
| Drug-inuced Liver Injury (DILI): | 0.769 | AMES Toxicity: | 0.735 |
| Rat Oral Acute Toxicity: | 0.925 | Maximum Recommended Daily Dose: | 0.472 |
| Skin Sensitization: | 0.824 | Carcinogencity: | 0.75 |
| Eye Corrosion: | 0.155 | Eye Irritation: | 0.94 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC005819 |  |
0.370 | D06HZY |  |
0.264 | ||
| ENC005818 |  |
0.370 | D0Y3KG |  |
0.235 | ||
| ENC004075 |  |
0.333 | D0VM8K |  |
0.203 | ||
| ENC000889 |  |
0.327 | D02KFP |  |
0.198 | ||
| ENC005839 |  |
0.321 | D09MXS |  |
0.196 | ||
| ENC000890 |  |
0.300 | D0P7EK |  |
0.196 | ||
| ENC005837 |  |
0.298 | D0N3NO |  |
0.194 | ||
| ENC005821 |  |
0.288 | D07SJT |  |
0.190 | ||
| ENC005820 |  |
0.288 | D0T6VD |  |
0.182 | ||
| ENC005352 |  |
0.284 | D06FEA |  |
0.178 | ||