NPs Basic Information
|
Name |
Emerlactam A
|
| Molecular Formula | C19H25NO3 | |
| IUPAC Name* |
5-(2,4-dihydroxy-6-nona-3,5-dienylphenyl)pyrrolidin-2-one
|
|
| SMILES |
CCCC=CC=CCCc1cc(O)cc(O)c1C1CCC(=O)N1
|
|
| InChI |
InChI=1S/C19H25NO3/c1-2-3-4-5-6-7-8-9-14-12-15(21)13-17(22)19(14)16-10-11-18(23)20-16/h4-7,12-13,16,21-22H,2-3,8-11H2,1H3,(H,20,23)/b5-4-,7-6-/t16-/m0/s1
|
|
| InChIKey |
XIJNKBWYRMZSAT-DVGXVPGSSA-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: | -4.896 | MDCK Permeability: | 0.00002680 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.62 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.961 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.451 | Plasma Protein Binding (PPB): | 95.63% |
| Volume Distribution (VD): | 1.042 | Fu: | 5.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.269 | CYP1A2-substrate: | 0.8 |
| CYP2C19-inhibitor: | 0.443 | CYP2C19-substrate: | 0.097 |
| CYP2C9-inhibitor: | 0.53 | CYP2C9-substrate: | 0.952 |
| CYP2D6-inhibitor: | 0.494 | CYP2D6-substrate: | 0.719 |
| CYP3A4-inhibitor: | 0.254 | CYP3A4-substrate: | 0.228 |
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ADMET: Excretion
| Clearance (CL): | 5.618 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.541 | Human Hepatotoxicity (H-HT): | 0.283 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.129 |
| Rat Oral Acute Toxicity: | 0.629 | Maximum Recommended Daily Dose: | 0.955 |
| Skin Sensitization: | 0.958 | Carcinogencity: | 0.263 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.751 |
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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 | ||
| ENC004536 |  |
0.781 | D0O1UZ |  |
0.293 | ||
| ENC005862 |  |
0.410 | D0P1FO |  |
0.265 | ||
| ENC003481 |  |
0.373 | D0YH0N |  |
0.260 | ||
| ENC002728 |  |
0.344 | D0L7AS |  |
0.252 | ||
| ENC004809 |  |
0.341 | D0P4MT |  |
0.212 | ||
| ENC002062 |  |
0.330 | D07MGA |  |
0.212 | ||
| ENC005507 |  |
0.326 | D09OQV |  |
0.206 | ||
| ENC004537 |  |
0.323 | D03DJL |  |
0.205 | ||
| ENC004538 |  |
0.323 | D0R9EQ |  |
0.202 | ||
| ENC005225 |  |
0.320 | D04VKS |  |
0.194 | ||