NPs Basic Information
|
Name |
E-Δ2-anhydromevalonic acid
|
| Molecular Formula | C6H10O3 | |
| IUPAC Name* |
5-hydroxy-3-methylpent-2-enoicacid
|
|
| SMILES |
CC(=CC(=O)O)CCO
|
|
| InChI |
InChI=1S/C6H10O3/c1-5(2-3-7)4-6(8)9/h4,7H,2-3H2,1H3,(H,8,9)/b5-4+
|
|
| InChIKey |
RDOTWGWEIPDTSY-SNAWJCMRSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 130.14 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.555 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.975 | MDCK Permeability: | 0.00003140 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.082 |
| Human Intestinal Absorption (HIA): | 0.206 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.776 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.834 | Plasma Protein Binding (PPB): | 18.09% |
| Volume Distribution (VD): | 0.393 | Fu: | 75.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.074 | CYP2C9-substrate: | 0.423 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.165 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 2.86 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.715 |
| Drug-inuced Liver Injury (DILI): | 0.058 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.914 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.962 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC005356 |  |
0.500 | D0EP8X |  |
0.367 | ||
| ENC000677 |  |
0.462 | D06VNK |  |
0.303 | ||
| ENC006075 |  |
0.375 | D04CRL |  |
0.292 | ||
| ENC000453 |  |
0.357 | D0G4JI |  |
0.286 | ||
| ENC000377 |  |
0.323 | D09KDV |  |
0.267 | ||
| ENC004359 |  |
0.316 | D00ENY |  |
0.263 | ||
| ENC001585 |  |
0.314 | D02UDJ |  |
0.250 | ||
| ENC001701 |  |
0.314 | D07SJT |  |
0.245 | ||
| ENC000018 |  |
0.310 | D0Y7ZD |  |
0.243 | ||
| ENC000288 |  |
0.308 | D0R3QY |  |
0.243 | ||