NPs Basic Information
|
Name |
Siderin
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
4,7-dimethoxy-5-methylchromen-2-one
|
|
| SMILES |
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC
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|
| InChI |
InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3
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|
| InChIKey |
LLTOPKQGFAAMKH-UHFFFAOYSA-N
|
|
| Synonyms |
siderin; Siderine; 4,7-dimethoxy-5-methylcoumarin; NK2BFZ89XC; 2H-1-Benzopyran-2-one, 4,7-dimethoxy-5-methyl-; 53377-54-1; 4,7-dimethoxy-5-methyl-chromen-2-one; UNII-NK2BFZ89XC; SCHEMBL4274099; DTXSID30968023; 4,7-dimethoxy-5-methyl-2H-chromen-2-one; 4,7-Dimethoxy-5-methyl-2H-1-benzopyran-2-one; Q15427829
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|
| CAS | 53377-54-1 | |
| PubChem CID | 185740 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 220.22 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.73 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.762 | MDCK Permeability: | 0.00003190 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.361 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.264 | Plasma Protein Binding (PPB): | 78.86% |
| Volume Distribution (VD): | 0.913 | Fu: | 16.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.968 |
| CYP2C19-inhibitor: | 0.553 | CYP2C19-substrate: | 0.799 |
| CYP2C9-inhibitor: | 0.174 | CYP2C9-substrate: | 0.88 |
| CYP2D6-inhibitor: | 0.328 | CYP2D6-substrate: | 0.919 |
| CYP3A4-inhibitor: | 0.329 | CYP3A4-substrate: | 0.395 |
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ADMET: Excretion
| Clearance (CL): | 10.969 | Half-life (T1/2): | 0.695 |
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ADMET: Toxicity
| hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.302 |
| Drug-inuced Liver Injury (DILI): | 0.628 | AMES Toxicity: | 0.254 |
| Rat Oral Acute Toxicity: | 0.065 | Maximum Recommended Daily Dose: | 0.153 |
| Skin Sensitization: | 0.266 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.654 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.207 |
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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 | ||
| ENC005000 |  |
0.678 | D06GCK |  |
0.361 | ||
| ENC006013 |  |
0.619 | D0G4KG |  |
0.347 | ||
| ENC001442 |  |
0.552 | D0FA2O |  |
0.338 | ||
| ENC004845 |  |
0.545 | D09GYT |  |
0.313 | ||
| ENC003430 |  |
0.545 | D01XNB |  |
0.276 | ||
| ENC002205 |  |
0.535 | D0C6DT |  |
0.276 | ||
| ENC000962 |  |
0.522 | D0AO5H |  |
0.275 | ||
| ENC003879 |  |
0.506 | D02XJY |  |
0.274 | ||
| ENC005277 |  |
0.500 | D06QKV |  |
0.269 | ||
| ENC002134 |  |
0.486 | D08SKH |  |
0.268 | ||