NPs Basic Information
|
Name |
(+)-nigrosporione D
|
| Molecular Formula | C9H12O3 | |
| IUPAC Name* |
(5S)-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-/m1/s1
|
|
| InChIKey |
IVWZSQCKWUPCTA-SECBINFHSA-N
|
|
| Synonyms |
(+)-nigrosporione D
|
|
| CAS | NA | |
| PubChem CID | 146684214 | |
| 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: | -4.485 | MDCK Permeability: | 0.00003110 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.861 |
| 30% Bioavailability (F30%): | 0.655 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.911 | Plasma Protein Binding (PPB): | 39.50% |
| Volume Distribution (VD): | 1.376 | Fu: | 68.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.078 | CYP1A2-substrate: | 0.91 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.839 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.094 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.408 |
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ADMET: Excretion
| Clearance (CL): | 5.436 | Half-life (T1/2): | 0.74 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.846 |
| Drug-inuced Liver Injury (DILI): | 0.069 | AMES Toxicity: | 0.608 |
| Rat Oral Acute Toxicity: | 0.457 | Maximum Recommended Daily Dose: | 0.114 |
| Skin Sensitization: | 0.491 | Carcinogencity: | 0.905 |
| Eye Corrosion: | 0.494 | Eye Irritation: | 0.492 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC004168 |  |
1.000 | D0H6VY |  |
0.196 | ||
| ENC004966 |  |
0.426 | D0E9CD |  |
0.196 | ||
| ENC004965 |  |
0.426 | D0Q4XQ |  |
0.188 | ||
| ENC005579 |  |
0.383 | D0N0OU |  |
0.188 | ||
| ENC004166 |  |
0.380 | D09JBP |  |
0.180 | ||
| ENC004165 |  |
0.380 | D04VIS |  |
0.179 | ||
| ENC005472 |  |
0.347 | D02XJY |  |
0.176 | ||
| ENC001525 |  |
0.347 | D0A2AJ |  |
0.174 | ||
| ENC005909 |  |
0.327 | D08CCE |  |
0.167 | ||
| ENC004712 |  |
0.327 | D0U4VT |  |
0.167 | ||