NPs Basic Information
|
Name |
diaporpyrone A
|
| Molecular Formula | C17H24O4 | |
| IUPAC Name* |
4-hydroxy-6-(2-hydroxy-5,7-dimethylnona-3,5-dienyl)-3-methylpyran-2-one
|
|
| SMILES |
CCC(C)C=C(C)C=CC(O)Cc1cc(O)c(C)c(=O)o1
|
|
| InChI |
InChI=1S/C17H24O4/c1-5-11(2)8-12(3)6-7-14(18)9-15-10-16(19)13(4)17(20)21-15/h6-8,10-11,14,18-19H,5,9H2,1-4H3/b7-6+,12-8+/t11-,14-/m0/s1
|
|
| InChIKey |
CDGZDKQDULYHMO-XUKNSITJSA-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: | 292.38 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.78 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.736 | MDCK Permeability: | 0.00001720 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.058 |
| Human Intestinal Absorption (HIA): | 0.095 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.842 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.192 | Plasma Protein Binding (PPB): | 94.58% |
| Volume Distribution (VD): | 0.716 | Fu: | 4.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.068 | CYP1A2-substrate: | 0.762 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.855 |
| CYP2C9-inhibitor: | 0.307 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.765 |
| CYP3A4-inhibitor: | 0.104 | CYP3A4-substrate: | 0.622 |
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ADMET: Excretion
| Clearance (CL): | 9.742 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.857 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.085 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.637 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.365 |
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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 | ||
| ENC004049 |  |
0.569 | D0L5FY |  |
0.239 | ||
| ENC002813 |  |
0.525 | D08HUC |  |
0.232 | ||
| ENC002803 |  |
0.485 | D0Z1WA |  |
0.228 | ||
| ENC004559 |  |
0.485 | D06REO |  |
0.223 | ||
| ENC004050 |  |
0.478 | D05QDC |  |
0.212 | ||
| ENC004199 |  |
0.477 | D0B1IP |  |
0.212 | ||
| ENC006056 |  |
0.463 | D0H6VY |  |
0.211 | ||
| ENC004051 |  |
0.457 | D0K4MH |  |
0.207 | ||
| ENC006097 |  |
0.429 | D0U5CE |  |
0.206 | ||
| ENC004625 |  |
0.403 | D03LGG |  |
0.206 | ||