NPs Basic Information
|
Name |
(+)-nigrosporione A
|
| Molecular Formula | C9H12O4 | |
| IUPAC Name* |
(3S,3aS,6aS)-3-hydroxy-4-methoxy-6a-methyl-3,3a-dihydro-1H-cyclopenta[c]furan-6-one
|
|
| SMILES |
C[C@@]12CO[C@@H]([C@@H]1C(=CC2=O)OC)O
|
|
| InChI |
InChI=1S/C9H12O4/c1-9-4-13-8(11)7(9)5(12-2)3-6(9)10/h3,7-8,11H,4H2,1-2H3/t7-,8-,9-/m0/s1
|
|
| InChIKey |
PBCAFSVBCMHJCT-CIUDSAMLSA-N
|
|
| Synonyms |
(+)-nigrosporione A
|
|
| CAS | NA | |
| PubChem CID | 146684210 | |
| 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: | 184.19 | ALogp: | -0.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.643 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.893 | MDCK Permeability: | 0.00003320 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.326 | Plasma Protein Binding (PPB): | 28.09% |
| Volume Distribution (VD): | 0.667 | Fu: | 78.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.867 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.82 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.057 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.044 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.623 |
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ADMET: Excretion
| Clearance (CL): | 4.805 | Half-life (T1/2): | 0.772 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.215 |
| Drug-inuced Liver Injury (DILI): | 0.878 | AMES Toxicity: | 0.665 |
| Rat Oral Acute Toxicity: | 0.754 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.891 | Carcinogencity: | 0.843 |
| Eye Corrosion: | 0.969 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.982 |
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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 | ||
| ENC004166 |  |
1.000 | D06XMU |  |
0.205 | ||
| ENC004966 |  |
0.447 | D0A2AJ |  |
0.197 | ||
| ENC004965 |  |
0.447 | D03SKD |  |
0.190 | ||
| ENC005472 |  |
0.426 | D0K0EK |  |
0.190 | ||
| ENC001525 |  |
0.426 | D0R9VR |  |
0.188 | ||
| ENC005579 |  |
0.404 | D0Z1XD |  |
0.185 | ||
| ENC004167 |  |
0.380 | D04SFH |  |
0.184 | ||
| ENC004168 |  |
0.380 | D0L1WV |  |
0.183 | ||
| ENC003147 |  |
0.352 | D0K7LU |  |
0.183 | ||
| ENC004964 |  |
0.333 | D03DIG |  |
0.181 | ||