NPs Basic Information
|
Name |
Pestalotheol N
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
NA
|
|
| SMILES |
CC(=C)C=C=C1C[C@H]2[C@@](C[C@@H](O2)C(C)(C)O)([C@H]([C@@H]1O)O)O
|
|
| InChI |
InChI=1S/C16H24O5/c1-9(2)5-6-10-7-11-16(20,14(18)13(10)17)8-12(21-11)15(3,4)19/h5,11-14,17-20H,1,7-8H2,2-4H3/t6?,11-,12+,13+,14-,16-/m0/s1
|
|
| InChIKey |
ZRLTUXPAGKYIQT-FFTGRYANSA-N
|
|
| Synonyms |
Pestalotheol N
|
|
| CAS | NA | |
| PubChem CID | 156581918 | |
| 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: | 296.36 | ALogp: | -0.6 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.447 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.821 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.063 |
| Human Intestinal Absorption (HIA): | 0.114 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.275 | Plasma Protein Binding (PPB): | 54.75% |
| Volume Distribution (VD): | 1.133 | Fu: | 57.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.036 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.296 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.083 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.071 |
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ADMET: Excretion
| Clearance (CL): | 2.21 | Half-life (T1/2): | 0.754 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.371 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.386 |
| Rat Oral Acute Toxicity: | 0.939 | Maximum Recommended Daily Dose: | 0.896 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.688 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.297 |
| Respiratory Toxicity: | 0.956 |
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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 | ||
| ENC004437 |  |
0.803 | D07QKN |  |
0.208 | ||
| ENC004337 |  |
0.710 | D05BTM |  |
0.202 | ||
| ENC004975 |  |
0.677 | D0T2PL |  |
0.202 | ||
| ENC004334 |  |
0.528 | D0N1TP |  |
0.191 | ||
| ENC004335 |  |
0.528 | D05ZYM |  |
0.190 | ||
| ENC004332 |  |
0.467 | D0KR9U |  |
0.188 | ||
| ENC004328 |  |
0.467 | D02PCR |  |
0.187 | ||
| ENC004338 |  |
0.438 | D0Z4EI |  |
0.183 | ||
| ENC004333 |  |
0.418 | D02ZGI |  |
0.181 | ||
| ENC002505 |  |
0.395 | D02VPX |  |
0.174 | ||