NPs Basic Information
|
Name |
5-Deoxybostrycoidin
|
| Molecular Formula | C15H11NO4 | |
| IUPAC Name* |
9-hydroxy-7-methoxy-3-methylbenzo[g]isoquinoline-5,10-dione
|
|
| SMILES |
CC1=CC2=C(C=N1)C(=O)C3=C(C2=O)C=C(C=C3O)OC
|
|
| InChI |
InChI=1S/C15H11NO4/c1-7-3-9-11(6-16-7)15(19)13-10(14(9)18)4-8(20-2)5-12(13)17/h3-6,17H,1-2H3
|
|
| InChIKey |
RGUUYFLCINGWMZ-UHFFFAOYSA-N
|
|
| Synonyms |
5-deoxybostrycoidin; 6-Deoxybostrycoidin; CHEMBL3898586
|
|
| CAS | NA | |
| PubChem CID | 10967532 | |
| ChEMBL ID | CHEMBL3898586 |
*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: | 269.25 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.734 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.691 | MDCK Permeability: | 0.00001710 |
| Pgp-inhibitor: | 0.06 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.929 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.137 | Plasma Protein Binding (PPB): | 94.44% |
| Volume Distribution (VD): | 0.672 | Fu: | 2.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.941 | CYP1A2-substrate: | 0.858 |
| CYP2C19-inhibitor: | 0.109 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.45 | CYP2C9-substrate: | 0.52 |
| CYP2D6-inhibitor: | 0.283 | CYP2D6-substrate: | 0.347 |
| CYP3A4-inhibitor: | 0.688 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 4.885 | Half-life (T1/2): | 0.149 |
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ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.111 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.909 |
| Rat Oral Acute Toxicity: | 0.367 | Maximum Recommended Daily Dose: | 0.92 |
| Skin Sensitization: | 0.16 | Carcinogencity: | 0.786 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.684 |
| Respiratory Toxicity: | 0.396 |
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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 | ||
| ENC003446 |  |
0.746 | D0N1FS |  |
0.306 | ||
| ENC005227 |  |
0.697 | D07MGA |  |
0.289 | ||
| ENC000930 |  |
0.697 | D06GCK |  |
0.265 | ||
| ENC003447 |  |
0.647 | D0B0AX |  |
0.262 | ||
| ENC000706 |  |
0.647 | D0C6DT |  |
0.258 | ||
| ENC000362 |  |
0.623 | D01XNB |  |
0.258 | ||
| ENC000966 |  |
0.583 | D09WKB |  |
0.253 | ||
| ENC000336 |  |
0.562 | D03GET |  |
0.247 | ||
| ENC001497 |  |
0.554 | D09MGR |  |
0.232 | ||
| ENC002229 |  |
0.538 | D0DJ1B |  |
0.229 | ||