NPs Basic Information
|
Name |
(+)-nigrosporaol A
|
| Molecular Formula | C13H14O4 | |
| IUPAC Name* |
5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-methylcyclopent-2-en-1-one
|
|
| SMILES |
COc1cc(O)cc(C2=C(C)CC(O)C2=O)c1
|
|
| InChI |
InChI=1S/C13H14O4/c1-7-3-11(15)13(16)12(7)8-4-9(14)6-10(5-8)17-2/h4-6,11,14-15H,3H2,1-2H3/t11-/m1/s1
|
|
| InChIKey |
CWLFWIXNLVDJJO-LLVKDONJSA-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: | 234.25 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.821 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.666 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.127 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.114 | Plasma Protein Binding (PPB): | 91.01% |
| Volume Distribution (VD): | 0.512 | Fu: | 7.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.5 | CYP1A2-substrate: | 0.737 |
| CYP2C19-inhibitor: | 0.341 | CYP2C19-substrate: | 0.589 |
| CYP2C9-inhibitor: | 0.245 | CYP2C9-substrate: | 0.631 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.758 |
| CYP3A4-inhibitor: | 0.55 | CYP3A4-substrate: | 0.283 |
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ADMET: Excretion
| Clearance (CL): | 13.747 | Half-life (T1/2): | 0.593 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.197 |
| Drug-inuced Liver Injury (DILI): | 0.482 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.384 | Maximum Recommended Daily Dose: | 0.627 |
| Skin Sensitization: | 0.163 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.074 |
| Respiratory Toxicity: | 0.502 |
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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 | ||
| ENC003894 |  |
1.000 | D07MGA |  |
0.321 | ||
| ENC005580 |  |
0.712 | D04UTT |  |
0.265 | ||
| ENC002518 |  |
0.571 | D0S5CH |  |
0.264 | ||
| ENC000349 |  |
0.407 | D06GCK |  |
0.250 | ||
| ENC002113 |  |
0.403 | D07EXH |  |
0.250 | ||
| ENC006047 |  |
0.391 | D0J4IX |  |
0.241 | ||
| ENC005191 |  |
0.384 | D0DJ1B |  |
0.240 | ||
| ENC001750 |  |
0.384 | D04AIT |  |
0.238 | ||
| ENC004846 |  |
0.384 | D09WKB |  |
0.235 | ||
| ENC005808 |  |
0.384 | D0K8KX |  |
0.233 | ||