NPs Basic Information
|
Name |
Emerlactam B
|
| Molecular Formula | C19H25NO3 | |
| IUPAC Name* |
5-(2,6-dihydroxy-4-nona-3,5-dienylphenyl)pyrrolidin-2-one
|
|
| SMILES |
CCCC=CC=CCCc1cc(O)c(C2CCC(=O)N2)c(O)c1
|
|
| InChI |
InChI=1S/C19H25NO3/c1-2-3-4-5-6-7-8-9-14-12-16(21)19(17(22)13-14)15-10-11-18(23)20-15/h4-7,12-13,15,21-22H,2-3,8-11H2,1H3,(H,20,23)/b5-4-,7-6-/t15-/m1/s1
|
|
| InChIKey |
MBNDTHFYOYPULY-VWMVGKIASA-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: | 315.41 | ALogp: | 3.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.647 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.855 | MDCK Permeability: | 0.00002830 |
| Pgp-inhibitor: | 0.252 | Pgp-substrate: | 0.459 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.921 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.307 | Plasma Protein Binding (PPB): | 96.65% |
| Volume Distribution (VD): | 1.146 | Fu: | 4.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.328 | CYP1A2-substrate: | 0.869 |
| CYP2C19-inhibitor: | 0.521 | CYP2C19-substrate: | 0.156 |
| CYP2C9-inhibitor: | 0.701 | CYP2C9-substrate: | 0.942 |
| CYP2D6-inhibitor: | 0.504 | CYP2D6-substrate: | 0.536 |
| CYP3A4-inhibitor: | 0.39 | CYP3A4-substrate: | 0.256 |
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ADMET: Excretion
| Clearance (CL): | 3.424 | Half-life (T1/2): | 0.79 |
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ADMET: Toxicity
| hERG Blockers: | 0.582 | Human Hepatotoxicity (H-HT): | 0.314 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.108 |
| Rat Oral Acute Toxicity: | 0.631 | Maximum Recommended Daily Dose: | 0.957 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.243 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.765 |
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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 | ||
| ENC004535 |  |
0.781 | D0O1UZ |  |
0.376 | ||
| ENC001436 |  |
0.376 | D0P1FO |  |
0.303 | ||
| ENC003481 |  |
0.373 | D0L7AS |  |
0.252 | ||
| ENC005862 |  |
0.360 | D0YH0N |  |
0.247 | ||
| ENC004809 |  |
0.341 | D0T7OW |  |
0.218 | ||
| ENC002728 |  |
0.330 | D0J7RK |  |
0.210 | ||
| ENC005507 |  |
0.326 | D0Y6KO |  |
0.207 | ||
| ENC005225 |  |
0.320 | D09OQV |  |
0.206 | ||
| ENC000955 |  |
0.302 | D0U3YB |  |
0.202 | ||
| ENC005508 |  |
0.289 | D0P4MT |  |
0.200 | ||