NPs Basic Information
|
Name |
dechlorflavonin
|
| Molecular Formula | C18H16O7 | |
| IUPAC Name* |
5-hydroxy-2-(2-hydroxyphenyl)-3,7,8-trimethoxychromen-4-one
|
|
| SMILES |
COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3O)oc2c1OC
|
|
| InChI |
InChI=1S/C18H16O7/c1-22-12-8-11(20)13-14(21)18(24-3)15(25-17(13)16(12)23-2)9-6-4-5-7-10(9)19/h4-8,19-20H,1-3H3
|
|
| InChIKey |
SSSCWLSFMYTPNY-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: | 344.32 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.744 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.845 | MDCK Permeability: | 0.00002310 |
| Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 88.31% |
| Volume Distribution (VD): | 0.745 | Fu: | 14.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.809 | CYP1A2-substrate: | 0.961 |
| CYP2C19-inhibitor: | 0.388 | CYP2C19-substrate: | 0.211 |
| CYP2C9-inhibitor: | 0.805 | CYP2C9-substrate: | 0.838 |
| CYP2D6-inhibitor: | 0.331 | CYP2D6-substrate: | 0.509 |
| CYP3A4-inhibitor: | 0.493 | CYP3A4-substrate: | 0.262 |
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ADMET: Excretion
| Clearance (CL): | 5.193 | Half-life (T1/2): | 0.675 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.132 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.654 |
| Rat Oral Acute Toxicity: | 0.412 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.106 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.797 |
| Respiratory Toxicity: | 0.138 |
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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 | ||
| ENC001571 |  |
0.772 | D06GCK |  |
0.468 | ||
| ENC002853 |  |
0.489 | D0G4KG |  |
0.371 | ||
| ENC001772 |  |
0.484 | D02LZB |  |
0.358 | ||
| ENC001751 |  |
0.436 | D09DHY |  |
0.342 | ||
| ENC002201 |  |
0.435 | D0K8KX |  |
0.330 | ||
| ENC001405 |  |
0.433 | D0Y7TS |  |
0.321 | ||
| ENC003106 |  |
0.425 | D04TDQ |  |
0.316 | ||
| ENC002475 |  |
0.420 | D07MGA |  |
0.313 | ||
| ENC004990 |  |
0.420 | D04AIT |  |
0.296 | ||
| ENC001631 |  |
0.418 | D0D4HN |  |
0.294 | ||