NPs Basic Information
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Name |
(E)-7-(3-methyl-4-oxo-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-b][1,3]oxazin-2-yl)hept-2-enoic acid
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| Molecular Formula | C15H21NO4 | |
| IUPAC Name* |
(E)-7-(3-methyl-4-oxo-6,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-2-yl)hept-2-enoic acid
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| SMILES |
CC1=C(OC2CCCN2C1=O)CCCC/C=C/C(=O)O
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| InChI |
InChI=1S/C15H21NO4/c1-11-12(7-4-2-3-5-9-14(17)18)20-13-8-6-10-16(13)15(11)19/h5,9,13H,2-4,6-8,10H2,1H3,(H,17,18)/b9-5+
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| InChIKey |
VAXDOPFIFJJTAB-WEVVVXLNSA-N
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|
| Synonyms |
(E)-7-(3-methyl-4-oxo-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-b][1,3]oxazin-2-yl)hept-2-enoic acid
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| CAS | NA | |
| PubChem CID | 139585767 | |
| 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: | 279.33 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.599 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.141 | MDCK Permeability: | 0.00007990 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.51 | Plasma Protein Binding (PPB): | 77.23% |
| Volume Distribution (VD): | 0.308 | Fu: | 18.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.094 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.108 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.165 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.049 |
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ADMET: Excretion
| Clearance (CL): | 5.898 | Half-life (T1/2): | 0.787 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.398 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.581 |
| Skin Sensitization: | 0.604 | Carcinogencity: | 0.427 |
| Eye Corrosion: | 0.126 | Eye Irritation: | 0.109 |
| Respiratory Toxicity: | 0.036 |
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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 | ||
| ENC002792 |  |
0.754 | D0N3NO |  |
0.275 | ||
| ENC006018 |  |
0.754 | D0I0EG |  |
0.224 | ||
| ENC006016 |  |
0.363 | D0ED7U |  |
0.221 | ||
| ENC001587 |  |
0.348 | D0X7JN |  |
0.221 | ||
| ENC006017 |  |
0.333 | D06FEA |  |
0.214 | ||
| ENC001588 |  |
0.319 | D02IIW |  |
0.213 | ||
| ENC001586 |  |
0.283 | D0A0FL |  |
0.211 | ||
| ENC003607 |  |
0.282 | D09QUQ |  |
0.211 | ||
| ENC005465 |  |
0.273 | D0U5CE |  |
0.206 | ||
| ENC001668 |  |
0.265 | D03LGG |  |
0.206 | ||