NPs Basic Information
|
Name |
Phomasparapyrone B
|
| Molecular Formula | C10H12O5 | |
| IUPAC Name* |
1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethylacetate
|
|
| SMILES |
CC(=O)OC(C)c1coc(CO)cc1=O
|
|
| InChI |
InChI=1S/C10H12O5/c1-6(15-7(2)12)9-5-14-8(4-11)3-10(9)13/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1
|
|
| InChIKey |
IBJVTULVHWGKQT-LURJTMIESA-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: | 212.2 | ALogp: | 0.8 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.761 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.495 | MDCK Permeability: | 0.00048100 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.168 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 62.10% |
| Volume Distribution (VD): | 0.518 | Fu: | 54.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.148 | CYP1A2-substrate: | 0.105 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.35 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.294 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.264 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.352 |
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ADMET: Excretion
| Clearance (CL): | 4.792 | Half-life (T1/2): | 0.847 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.297 |
| Drug-inuced Liver Injury (DILI): | 0.831 | AMES Toxicity: | 0.135 |
| Rat Oral Acute Toxicity: | 0.411 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.211 | Carcinogencity: | 0.908 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.206 |
| Respiratory Toxicity: | 0.059 |
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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 | ||
| ENC005611 |  |
0.600 | D0ZK8H |  |
0.277 | ||
| ENC006095 |  |
0.489 | D04MWJ |  |
0.241 | ||
| ENC000101 |  |
0.457 | D06REO |  |
0.222 | ||
| ENC002730 |  |
0.397 | D02XJY |  |
0.219 | ||
| ENC002334 |  |
0.396 | D0R2KF |  |
0.213 | ||
| ENC003990 |  |
0.382 | D0P5CD |  |
0.213 | ||
| ENC004766 |  |
0.364 | D0U0OT |  |
0.212 | ||
| ENC003614 |  |
0.364 | D06GIP |  |
0.211 | ||
| ENC006096 |  |
0.339 | D0L5FY |  |
0.210 | ||
| ENC006118 |  |
0.328 | D0GY5Z |  |
0.210 | ||