NPs Basic Information
|
Name |
Pestalotioprolide B
|
| Molecular Formula | C14H20O5 | |
| IUPAC Name* |
(1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
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|
| SMILES |
C[C@H]1CCC/C=C/[C@@H]([C@@H]2[C@@H](O2)[C@@H](/C=C/C(=O)O1)O)O
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|
| InChI |
InChI=1S/C14H20O5/c1-9-5-3-2-4-6-10(15)13-14(19-13)11(16)7-8-12(17)18-9/h4,6-11,13-16H,2-3,5H2,1H3/b6-4+,8-7+/t9-,10-,11+,13+,14-/m0/s1
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|
| InChIKey |
IZTMFEJNMBMWKQ-SMRHDDPZSA-N
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|
| Synonyms |
Pestalotioprolide B; CHEMBL3937794; J3.554.611A
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|
| CAS | NA | |
| PubChem CID | 132525149 | |
| ChEMBL ID | CHEMBL3937794 |
*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: | 268.3 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.391 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.726 | MDCK Permeability: | 0.00007830 |
| Pgp-inhibitor: | 0.16 | Pgp-substrate: | 0.037 |
| Human Intestinal Absorption (HIA): | 0.296 | 20% Bioavailability (F20%): | 0.076 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.975 | Plasma Protein Binding (PPB): | 70.55% |
| Volume Distribution (VD): | 0.68 | Fu: | 27.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.083 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.112 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.673 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.349 |
| CYP3A4-inhibitor: | 0.056 | CYP3A4-substrate: | 0.176 |
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ADMET: Excretion
| Clearance (CL): | 6.408 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.425 |
| Drug-inuced Liver Injury (DILI): | 0.372 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.684 | Maximum Recommended Daily Dose: | 0.878 |
| Skin Sensitization: | 0.238 | Carcinogencity: | 0.885 |
| Eye Corrosion: | 0.036 | Eye Irritation: | 0.074 |
| Respiratory Toxicity: | 0.097 |
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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 | ||
| ENC001867 |  |
1.000 | D0WE3O |  |
0.228 | ||
| ENC005098 |  |
0.627 | D02FEM |  |
0.228 | ||
| ENC004599 |  |
0.627 | D05ZJG |  |
0.216 | ||
| ENC004602 |  |
0.627 | D0B7YT |  |
0.208 | ||
| ENC002215 |  |
0.627 | D03DIG |  |
0.208 | ||
| ENC004603 |  |
0.609 | D02KIE |  |
0.208 | ||
| ENC005407 |  |
0.585 | D0M6VK |  |
0.204 | ||
| ENC001860 |  |
0.557 | D04LHJ |  |
0.202 | ||
| ENC003835 |  |
0.514 | D02PCR |  |
0.202 | ||
| ENC002189 |  |
0.508 | D0CZ1Q |  |
0.200 | ||