NPs Basic Information
|
Name |
(-)-nigrosporione D
|
| Molecular Formula | C9H12O3 | |
| IUPAC Name* |
(5R)-5-(hydroxymethyl)-3-methoxy-5-methyl-4-methylidenecyclopent-2-en-1-one
|
|
| SMILES |
C[C@@]1(C(=C)C(=CC1=O)OC)CO
|
|
| InChI |
InChI=1S/C9H12O3/c1-6-7(12-3)4-8(11)9(6,2)5-10/h4,10H,1,5H2,2-3H3/t9-/m0/s1
|
|
| InChIKey |
IVWZSQCKWUPCTA-VIFPVBQESA-N
|
|
| Synonyms |
(-)-nigrosporione D
|
|
| CAS | NA | |
| PubChem CID | 146684215 | |
| 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: | 168.19 | ALogp: | 0.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.67 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.613 | MDCK Permeability: | 0.00002770 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.873 |
| 30% Bioavailability (F30%): | 0.036 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.969 | Plasma Protein Binding (PPB): | 65.87% |
| Volume Distribution (VD): | 1.362 | Fu: | 47.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.165 | CYP1A2-substrate: | 0.842 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.854 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.107 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.405 |
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ADMET: Excretion
| Clearance (CL): | 5.329 | Half-life (T1/2): | 0.868 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.833 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.172 |
| Rat Oral Acute Toxicity: | 0.294 | Maximum Recommended Daily Dose: | 0.152 |
| Skin Sensitization: | 0.371 | Carcinogencity: | 0.873 |
| Eye Corrosion: | 0.222 | Eye Irritation: | 0.725 |
| Respiratory Toxicity: | 0.429 |
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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 | ||
| ENC004169 |  |
1.000 | D0H6VY |  |
0.196 | ||
| ENC004168 |  |
0.383 | D0E9CD |  |
0.196 | ||
| ENC004167 |  |
0.383 | D0Q4XQ |  |
0.188 | ||
| ENC005910 |  |
0.347 | D0N0OU |  |
0.188 | ||
| ENC002293 |  |
0.319 | D09JBP |  |
0.180 | ||
| ENC004966 |  |
0.306 | D04VIS |  |
0.179 | ||
| ENC004965 |  |
0.306 | D02XJY |  |
0.176 | ||
| ENC002785 |  |
0.296 | D0A2AJ |  |
0.174 | ||
| ENC004165 |  |
0.294 | D08CCE |  |
0.167 | ||
| ENC004962 |  |
0.294 | D0U4VT |  |
0.167 | ||