NPs Basic Information
|
Name |
Nigrosporione B
|
| Molecular Formula | C9H14O4 | |
| IUPAC Name* |
(4R,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one
|
|
| SMILES |
C[C@@]1([C@@H](C(=CC1=O)OC)CO)CO
|
|
| InChI |
InChI=1S/C9H14O4/c1-9(5-11)6(4-10)7(13-2)3-8(9)12/h3,6,10-11H,4-5H2,1-2H3/t6-,9+/m1/s1
|
|
| InChIKey |
MSZSQOJGELKKNS-MUWHJKNJSA-N
|
|
| Synonyms |
Nigrosporione B
|
|
| CAS | NA | |
| PubChem CID | 146684212 | |
| 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: | 186.2 | ALogp: | -0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.914 | MDCK Permeability: | 0.00015916 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.485 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.616 | Plasma Protein Binding (PPB): | 38.43% |
| Volume Distribution (VD): | 0.558 | Fu: | 78.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.382 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.826 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.097 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.064 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.605 |
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ADMET: Excretion
| Clearance (CL): | 3.226 | Half-life (T1/2): | 0.951 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.09 |
| Drug-inuced Liver Injury (DILI): | 0.823 | AMES Toxicity: | 0.109 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.458 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.881 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.952 |
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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 | D04VIS |  |
0.186 | ||
| ENC004966 |  |
0.426 | D0R2KF |  |
0.181 | ||
| ENC004965 |  |
0.426 | D0Q4XQ |  |
0.176 | ||
| ENC004169 |  |
0.383 | D0CL9S |  |
0.176 | ||
| ENC004170 |  |
0.383 | D07MUN |  |
0.175 | ||
| ENC005579 |  |
0.383 | D05OQJ |  |
0.172 | ||
| ENC004165 |  |
0.380 | D03UVS |  |
0.171 | ||
| ENC004166 |  |
0.380 | D02PWM |  |
0.171 | ||
| ENC001525 |  |
0.347 | D09JBP |  |
0.170 | ||
| ENC005472 |  |
0.347 | D02XJY |  |
0.169 | ||