NPs Basic Information
|
Name |
pestalotiopin A
|
| Molecular Formula | C8H12O4 | |
| IUPAC Name* |
5-acetyloxy-3-methylpent-2-enoicacid
|
|
| SMILES |
CC(=O)OCCC(C)=CC(=O)O
|
|
| InChI |
InChI=1S/C8H12O4/c1-6(5-8(10)11)3-4-12-7(2)9/h5H,3-4H2,1-2H3,(H,10,11)/b6-5+
|
|
| InChIKey |
WRWUZZKIEIMUGX-AATRIKPKSA-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: | 172.18 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.128 | MDCK Permeability: | 0.00049703 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.504 |
| 30% Bioavailability (F30%): | 0.234 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.604 | Plasma Protein Binding (PPB): | 19.83% |
| Volume Distribution (VD): | 0.265 | Fu: | 82.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.057 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.78 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.089 |
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ADMET: Excretion
| Clearance (CL): | 5.953 | Half-life (T1/2): | 0.898 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.171 |
| Drug-inuced Liver Injury (DILI): | 0.679 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.123 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.907 | Carcinogencity: | 0.417 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.5 |
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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 | ||
| ENC005107 |  |
0.500 | D0Q9HF |  |
0.333 | ||
| ENC003633 |  |
0.433 | D0Q6DX |  |
0.321 | ||
| ENC000377 |  |
0.400 | D0G4JI |  |
0.294 | ||
| ENC002702 |  |
0.389 | D06VNK |  |
0.275 | ||
| ENC001754 |  |
0.386 | D0Z4NI |  |
0.263 | ||
| ENC005933 |  |
0.368 | D0F1GS |  |
0.263 | ||
| ENC000602 |  |
0.368 | D0Y7ZD |  |
0.256 | ||
| ENC001720 |  |
0.354 | D0O4GY |  |
0.250 | ||
| ENC001719 |  |
0.354 | D00ENY |  |
0.244 | ||
| ENC003534 |  |
0.350 | D06XGW |  |
0.244 | ||