NPs Basic Information
|
Name |
7,4′-dihydroxy-5-methoxy-8-(γ,γ-dimethylallyl)-flavanone
|
| Molecular Formula | C21H22O5 | |
| IUPAC Name* |
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
|
|
| SMILES |
COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2
|
|
| InChI |
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3
|
|
| InChIKey |
YKGCBLWILMDSAV-UHFFFAOYSA-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: | 354.4 | ALogp: | 4.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.767 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.667 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.041 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.037 | Plasma Protein Binding (PPB): | 97.09% |
| Volume Distribution (VD): | 0.675 | Fu: | 3.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.551 | CYP1A2-substrate: | 0.849 |
| CYP2C19-inhibitor: | 0.954 | CYP2C19-substrate: | 0.267 |
| CYP2C9-inhibitor: | 0.919 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.879 | CYP2D6-substrate: | 0.755 |
| CYP3A4-inhibitor: | 0.685 | CYP3A4-substrate: | 0.231 |
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ADMET: Excretion
| Clearance (CL): | 15.808 | Half-life (T1/2): | 0.264 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.3 |
| Drug-inuced Liver Injury (DILI): | 0.643 | AMES Toxicity: | 0.054 |
| Rat Oral Acute Toxicity: | 0.631 | Maximum Recommended Daily Dose: | 0.167 |
| Skin Sensitization: | 0.829 | Carcinogencity: | 0.211 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.496 |
| Respiratory Toxicity: | 0.651 |
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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 | ||
| ENC001438 |  |
0.506 | D07MGA |  |
0.478 | ||
| ENC000700 |  |
0.478 | D0R6BI |  |
0.310 | ||
| ENC004319 |  |
0.456 | D0AZ8C |  |
0.308 | ||
| ENC005298 |  |
0.448 | D0I9HF |  |
0.301 | ||
| ENC005297 |  |
0.448 | D06GCK |  |
0.294 | ||
| ENC002452 |  |
0.435 | D0Q0PR |  |
0.291 | ||
| ENC002776 |  |
0.435 | D04UTT |  |
0.282 | ||
| ENC002588 |  |
0.433 | D0Q9ON |  |
0.280 | ||
| ENC003356 |  |
0.427 | D0F7CS |  |
0.273 | ||
| ENC005867 |  |
0.423 | D0W6DG |  |
0.262 | ||