NPs Basic Information
|
Name |
7-Desmethyl-6-methylbostrycoidin
|
| Molecular Formula | C15H11NO5 | |
| IUPAC Name* |
7,9-dihydroxy-6-methoxy-3-methylbenzo[g]isoquinoline-5,10-dione
|
|
| SMILES |
CC1=CC2=C(C=N1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)OC
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|
| InChI |
InChI=1S/C15H11NO5/c1-6-3-7-8(5-16-6)14(20)11-9(17)4-10(18)15(21-2)12(11)13(7)19/h3-5,17-18H,1-2H3
|
|
| InChIKey |
OHNMVGHHHMYTJO-UHFFFAOYSA-N
|
|
| Synonyms |
7-Desmethyl-6-methylbostrycoidin; CHEMBL4216711; J3.652.292E
|
|
| CAS | NA | |
| PubChem CID | 132967559 | |
| ChEMBL ID | CHEMBL4216711 |
*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: | 285.25 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.855 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0.144 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.873 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 96.05% |
| Volume Distribution (VD): | 0.463 | Fu: | 2.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.88 | CYP1A2-substrate: | 0.883 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.375 | CYP2C9-substrate: | 0.284 |
| CYP2D6-inhibitor: | 0.123 | CYP2D6-substrate: | 0.22 |
| CYP3A4-inhibitor: | 0.535 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 7.451 | Half-life (T1/2): | 0.254 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.873 |
| Rat Oral Acute Toxicity: | 0.174 | Maximum Recommended Daily Dose: | 0.609 |
| Skin Sensitization: | 0.242 | Carcinogencity: | 0.522 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.631 |
| Respiratory Toxicity: | 0.274 |
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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 | ||
| ENC000706 |  |
0.781 | D06GCK |  |
0.313 | ||
| ENC002089 |  |
0.647 | D07MGA |  |
0.297 | ||
| ENC003446 |  |
0.600 | D0N1FS |  |
0.275 | ||
| ENC002239 |  |
0.562 | D01XDL |  |
0.260 | ||
| ENC002766 |  |
0.526 | D01XWG |  |
0.250 | ||
| ENC000930 |  |
0.520 | D0G4KG |  |
0.250 | ||
| ENC005227 |  |
0.520 | D0K8KX |  |
0.245 | ||
| ENC000336 |  |
0.506 | D0C9XJ |  |
0.244 | ||
| ENC000362 |  |
0.500 | D07VLY |  |
0.244 | ||
| ENC005490 |  |
0.488 | D0C6DT |  |
0.240 | ||