NPs Basic Information
|
Name |
7-Desmethylscorpinone
|
| Molecular Formula | C15H11NO4 | |
| IUPAC Name* |
7-hydroxy-9-methoxy-3-methylbenzo[g]isoquinoline-5,10-dione
|
|
| SMILES |
CC1=CC2=C(C=N1)C(=O)C3=C(C2=O)C=C(C=C3OC)O
|
|
| InChI |
InChI=1S/C15H11NO4/c1-7-3-9-11(6-16-7)15(19)13-10(14(9)18)4-8(17)5-12(13)20-2/h3-6,17H,1-2H3
|
|
| InChIKey |
TZNGZPSBZUFCQP-UHFFFAOYSA-N
|
|
| Synonyms |
7-Desmethylscorpinone; CHEMBL4211746; J3.652.291G
|
|
| CAS | NA | |
| PubChem CID | 132967558 | |
| ChEMBL ID | CHEMBL4211746 |
*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: | 1.8 |
| 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: | -4.666 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.027 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.901 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.138 | Plasma Protein Binding (PPB): | 89.93% |
| Volume Distribution (VD): | 0.889 | Fu: | 5.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.934 | CYP1A2-substrate: | 0.886 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.298 | CYP2C9-substrate: | 0.588 |
| CYP2D6-inhibitor: | 0.238 | CYP2D6-substrate: | 0.349 |
| CYP3A4-inhibitor: | 0.654 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 8.35 | Half-life (T1/2): | 0.338 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.102 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.858 |
| Rat Oral Acute Toxicity: | 0.376 | Maximum Recommended Daily Dose: | 0.918 |
| Skin Sensitization: | 0.131 | Carcinogencity: | 0.533 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.562 |
| Respiratory Toxicity: | 0.388 |
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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 | ||
| ENC002089 |  |
0.746 | D0N1FS |  |
0.333 | ||
| ENC000706 |  |
0.647 | D07MGA |  |
0.318 | ||
| ENC000939 |  |
0.623 | D06GCK |  |
0.278 | ||
| ENC003447 |  |
0.600 | D0C1SF |  |
0.250 | ||
| ENC002031 |  |
0.600 | D06QKV |  |
0.250 | ||
| ENC000913 |  |
0.554 | D02LZB |  |
0.250 | ||
| ENC005602 |  |
0.533 | D09DHY |  |
0.250 | ||
| ENC001971 |  |
0.533 | D03GET |  |
0.247 | ||
| ENC005489 |  |
0.519 | D01XWG |  |
0.244 | ||
| ENC003915 |  |
0.519 | D04AIT |  |
0.242 | ||