NPs Basic Information
|
Name |
Alternate D
|
| Molecular Formula | C13H12O3 | |
| IUPAC Name* |
7-hydroxy-5-methyl-2-prop-1-enylchromen-4-one
|
|
| SMILES |
CC=Cc1cc(=O)c2c(C)cc(O)cc2o1
|
|
| InChI |
InChI=1S/C13H12O3/c1-3-4-10-7-11(15)13-8(2)5-9(14)6-12(13)16-10/h3-7,14H,1-2H3/b4-3+
|
|
| InChIKey |
NQIKHLHKSAOUOA-ONEGZZNKSA-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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|
|---|
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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: | 216.24 | ALogp: | 2.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.791 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.987 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.684 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 92.96% |
| Volume Distribution (VD): | 0.82 | Fu: | 8.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.982 | CYP1A2-substrate: | 0.946 |
| CYP2C19-inhibitor: | 0.498 | CYP2C19-substrate: | 0.216 |
| CYP2C9-inhibitor: | 0.36 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.436 | CYP2D6-substrate: | 0.923 |
| CYP3A4-inhibitor: | 0.407 | CYP3A4-substrate: | 0.205 |
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ADMET: Excretion
| Clearance (CL): | 7.235 | Half-life (T1/2): | 0.791 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.465 |
| Drug-inuced Liver Injury (DILI): | 0.661 | AMES Toxicity: | 0.124 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.895 |
| Skin Sensitization: | 0.82 | Carcinogencity: | 0.637 |
| Eye Corrosion: | 0.204 | Eye Irritation: | 0.979 |
| Respiratory Toxicity: | 0.643 |
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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 | ||
| ENC001617 |  |
0.673 | D04AIT |  |
0.342 | ||
| ENC001618 |  |
0.579 | D0K8KX |  |
0.300 | ||
| ENC006070 |  |
0.579 | D06GCK |  |
0.284 | ||
| ENC005932 |  |
0.579 | D0FA2O |  |
0.282 | ||
| ENC001620 |  |
0.579 | D0G4KG |  |
0.260 | ||
| ENC005306 |  |
0.579 | D07EXH |  |
0.236 | ||
| ENC003990 |  |
0.508 | D07MGA |  |
0.235 | ||
| ENC003365 |  |
0.491 | D0N0OU |  |
0.228 | ||
| ENC006121 |  |
0.485 | D0G5UB |  |
0.224 | ||
| ENC005305 |  |
0.485 | D0O6KE |  |
0.223 | ||