NPs Basic Information
|
Name |
5-Hydroxyvertinolide
|
| Molecular Formula | C14H18O5 | |
| IUPAC Name* |
(5S)-4-hydroxy-5-[(4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
|
|
| SMILES |
C/C=C/C=C/C(=O)CC([C@]1(C(=C(C(=O)O1)C)O)C)O
|
|
| InChI |
InChI=1S/C14H18O5/c1-4-5-6-7-10(15)8-11(16)14(3)12(17)9(2)13(18)19-14/h4-7,11,16-17H,8H2,1-3H3/b5-4+,7-6+/t11?,14-/m0/s1
|
|
| InChIKey |
MPGNEXMCCPAGHU-NFDMZGCTSA-N
|
|
| Synonyms |
5-hydroxyvertinolide
|
|
| CAS | NA | |
| PubChem CID | 139587751 | |
| 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: | 266.29 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.452 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.972 | Plasma Protein Binding (PPB): | 48.45% |
| Volume Distribution (VD): | 0.509 | Fu: | 58.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.233 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.635 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.079 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.103 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.338 |
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ADMET: Excretion
| Clearance (CL): | 8.848 | Half-life (T1/2): | 0.555 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.153 |
| Drug-inuced Liver Injury (DILI): | 0.408 | AMES Toxicity: | 0.294 |
| Rat Oral Acute Toxicity: | 0.65 | Maximum Recommended Daily Dose: | 0.904 |
| Skin Sensitization: | 0.628 | Carcinogencity: | 0.893 |
| Eye Corrosion: | 0.092 | Eye Irritation: | 0.09 |
| Respiratory Toxicity: | 0.946 |
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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 | ||
| ENC003891 |  |
0.507 | D0H6VY |  |
0.265 | ||
| ENC002196 |  |
0.386 | D09JBP |  |
0.200 | ||
| ENC005051 |  |
0.370 | D00DKK |  |
0.198 | ||
| ENC001748 |  |
0.357 | D0G3PI |  |
0.198 | ||
| ENC002528 |  |
0.357 | D02DGU |  |
0.198 | ||
| ENC004049 |  |
0.352 | D0T3NY |  |
0.197 | ||
| ENC004111 |  |
0.347 | D07AHW |  |
0.191 | ||
| ENC004085 |  |
0.343 | D0U4VT |  |
0.190 | ||
| ENC003579 |  |
0.343 | D0S7WX |  |
0.189 | ||
| ENC005052 |  |
0.338 | D0WY9N |  |
0.179 | ||