NPs Basic Information
|
Name |
(+/-)-7-Hyrdoxypyrenocine M
|
| Molecular Formula | C12H18O5 | |
| IUPAC Name* |
5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one
|
|
| SMILES |
CCCC(CC1=C(C(=CC(=O)O1)OC)CO)O
|
|
| InChI |
InChI=1S/C12H18O5/c1-3-4-8(14)5-11-9(7-13)10(16-2)6-12(15)17-11/h6,8,13-14H,3-5,7H2,1-2H3
|
|
| InChIKey |
OCWLWZCNHFJPEG-UHFFFAOYSA-N
|
|
| Synonyms |
(+/-)-7-Hyrdoxypyrenocine M; CHEMBL3933517
|
|
| CAS | NA | |
| PubChem CID | 134138517 | |
| ChEMBL ID | CHEMBL3933517 |
*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: | 242.27 | ALogp: | 0.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.785 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00057336 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.949 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.889 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.257 | Plasma Protein Binding (PPB): | 29.60% |
| Volume Distribution (VD): | 0.778 | Fu: | 59.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.318 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.702 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.451 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.527 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.188 |
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ADMET: Excretion
| Clearance (CL): | 9.802 | Half-life (T1/2): | 0.907 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.689 |
| Drug-inuced Liver Injury (DILI): | 0.547 | AMES Toxicity: | 0.083 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.124 |
| Skin Sensitization: | 0.226 | Carcinogencity: | 0.109 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.091 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC003474 |  |
0.712 | D08VYV |  |
0.235 | ||
| ENC005637 |  |
0.673 | D02XJY |  |
0.234 | ||
| ENC001982 |  |
0.593 | D06REO |  |
0.221 | ||
| ENC003311 |  |
0.581 | D02PWM |  |
0.221 | ||
| ENC005636 |  |
0.559 | D0Y3KG |  |
0.220 | ||
| ENC002732 |  |
0.517 | D0Q9ON |  |
0.220 | ||
| ENC002549 |  |
0.508 | D0HD9K |  |
0.220 | ||
| ENC005632 |  |
0.492 | D01SAT |  |
0.219 | ||
| ENC003262 |  |
0.474 | D0U5CE |  |
0.216 | ||
| ENC005635 |  |
0.441 | D03LGG |  |
0.216 | ||