NPs Basic Information
|
Name |
nigrosporamide A
|
| Molecular Formula | C13H15NO4 | |
| IUPAC Name* |
3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione
|
|
| SMILES |
CN1C(=O)C(C)(O)C(=O)C1Cc1ccc(O)cc1
|
|
| InChI |
InChI=1S/C13H15NO4/c1-13(18)11(16)10(14(2)12(13)17)7-8-3-5-9(15)6-4-8/h3-6,10,15,18H,7H2,1-2H3/t10-,13-/m1/s1
|
|
| InChIKey |
LSHJERGXDDEZAD-ZWNOBZJWSA-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: | 249.27 | ALogp: | 0.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.748 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.752 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.045 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.497 | Plasma Protein Binding (PPB): | 40.85% |
| Volume Distribution (VD): | 0.78 | Fu: | 65.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.301 |
| CYP2C19-inhibitor: | 0.087 | CYP2C19-substrate: | 0.76 |
| CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.758 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.153 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.781 |
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ADMET: Excretion
| Clearance (CL): | 3.417 | Half-life (T1/2): | 0.81 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.214 | Maximum Recommended Daily Dose: | 0.135 |
| Skin Sensitization: | 0.129 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.296 |
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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 | ||
| ENC001022 |  |
0.475 | D0S2BV |  |
0.475 | ||
| ENC002604 |  |
0.449 | D0B3QM |  |
0.371 | ||
| ENC005246 |  |
0.449 | D0W1RY |  |
0.362 | ||
| ENC003593 |  |
0.432 | D01CRB |  |
0.361 | ||
| ENC000867 |  |
0.417 | D03UOT |  |
0.321 | ||
| ENC005206 |  |
0.417 | D0F6EO |  |
0.307 | ||
| ENC005408 |  |
0.417 | D0U5QK |  |
0.300 | ||
| ENC005092 |  |
0.417 | D08EOD |  |
0.290 | ||
| ENC000006 |  |
0.393 | D00LFB |  |
0.289 | ||
| ENC004931 |  |
0.384 | D06ZPS |  |
0.289 | ||