NPs Basic Information
|
Name |
diaporpyrone B
|
| Molecular Formula | C11H16O4 | |
| IUPAC Name* |
6-(1-hydroxybutan-2-yl)-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
CCC(CO)c1cc(OC)c(C)c(=O)o1
|
|
| InChI |
InChI=1S/C11H16O4/c1-4-8(6-12)10-5-9(14-3)7(2)11(13)15-10/h5,8,12H,4,6H2,1-3H3/t8-/m1/s1
|
|
| InChIKey |
RUXPDVVUZKUIOQ-MRVPVSSYSA-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: | 212.24 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.828 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.675 | MDCK Permeability: | 0.00006210 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.09 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 77.59% |
| Volume Distribution (VD): | 0.665 | Fu: | 28.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.639 | CYP1A2-substrate: | 0.924 |
| CYP2C19-inhibitor: | 0.144 | CYP2C19-substrate: | 0.885 |
| CYP2C9-inhibitor: | 0.074 | CYP2C9-substrate: | 0.668 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.738 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.567 |
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ADMET: Excretion
| Clearance (CL): | 7.243 | Half-life (T1/2): | 0.589 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.587 |
| Drug-inuced Liver Injury (DILI): | 0.361 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.148 | Maximum Recommended Daily Dose: | 0.192 |
| Skin Sensitization: | 0.177 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.175 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC004917 |  |
0.667 | D08VYV |  |
0.237 | ||
| ENC004940 |  |
0.667 | D02XJY |  |
0.236 | ||
| ENC004941 |  |
0.580 | D09GYT |  |
0.231 | ||
| ENC004630 |  |
0.571 | D0E9CD |  |
0.228 | ||
| ENC004631 |  |
0.571 | D0L5FY |  |
0.225 | ||
| ENC006099 |  |
0.525 | D0G4KG |  |
0.224 | ||
| ENC005948 |  |
0.517 | D05QDC |  |
0.224 | ||
| ENC001413 |  |
0.510 | D0B1IP |  |
0.222 | ||
| ENC003510 |  |
0.509 | D06REO |  |
0.222 | ||
| ENC004634 |  |
0.500 | D0U5CE |  |
0.217 | ||