NPs Basic Information
|
Name |
Pestalotheol M
|
| Molecular Formula | C16H22O5 | |
| IUPAC Name* |
(2S,3aS,4R,5S,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-ynyl)-3,4,5,7a-tetrahydro-2H-1-benzofuran-3a,4,5-triol
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| SMILES |
CC(=C)C#CC1=C[C@@H]2[C@](C[C@H](O2)C(C)(C)O)([C@@H]([C@H]1O)O)O
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|
| InChI |
InChI=1S/C16H22O5/c1-9(2)5-6-10-7-11-16(20,14(18)13(10)17)8-12(21-11)15(3,4)19/h7,11-14,17-20H,1,8H2,2-4H3/t11-,12+,13+,14-,16-/m1/s1
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| InChIKey |
FPTQEPFJCZGRIH-WZYWGQKZSA-N
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|
| Synonyms |
Pestalotheol M
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|
| CAS | NA | |
| PubChem CID | 156581917 | |
| 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: | 294.34 | ALogp: | -0.2 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.522 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.042 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.091 |
| Human Intestinal Absorption (HIA): | 0.362 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.217 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.152 | Plasma Protein Binding (PPB): | 71.85% |
| Volume Distribution (VD): | 2 | Fu: | 11.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.082 |
| CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.588 |
| CYP2C9-inhibitor: | 0.077 | CYP2C9-substrate: | 0.087 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 4.167 | Half-life (T1/2): | 0.606 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.729 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.448 |
| Rat Oral Acute Toxicity: | 0.926 | Maximum Recommended Daily Dose: | 0.972 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.808 |
| Eye Corrosion: | 0.062 | Eye Irritation: | 0.207 |
| Respiratory Toxicity: | 0.99 |
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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 | ||
| ENC004334 |  |
1.000 | D07QKN |  |
0.192 | ||
| ENC004336 |  |
0.528 | D05ZYM |  |
0.190 | ||
| ENC002153 |  |
0.453 | D0Z4EI |  |
0.183 | ||
| ENC004437 |  |
0.447 | D02PCR |  |
0.176 | ||
| ENC004337 |  |
0.405 | D07HZY |  |
0.174 | ||
| ENC004328 |  |
0.392 | D04ZTY |  |
0.172 | ||
| ENC004332 |  |
0.392 | D0KR9U |  |
0.171 | ||
| ENC004975 |  |
0.380 | D03BLF |  |
0.171 | ||
| ENC004552 |  |
0.378 | D05BTM |  |
0.171 | ||
| ENC004338 |  |
0.353 | D0T2PL |  |
0.171 | ||