NPs Basic Information
|
Name |
methyl ether of fusarubin
|
| Molecular Formula | C16H14O7 | |
| IUPAC Name* |
5,10-dihydroxy-7-methoxy-3-methyl-6,9-dioxo-1,4-dihydrobenzo[g]isochromene-3-carbaldehyde
|
|
| SMILES |
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(C=O)OC3
|
|
| InChI |
InChI=1S/C16H14O7/c1-16(6-17)4-7-8(5-23-16)14(20)11-9(18)3-10(22-2)15(21)12(11)13(7)19/h3,6,19-20H,4-5H2,1-2H3
|
|
| InChIKey |
KERCVMURHVYMPP-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 318.28 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.627 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.43 | MDCK Permeability: | 0.00000437 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.117 | 20% Bioavailability (F20%): | 0.064 |
| 30% Bioavailability (F30%): | 0.039 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 81.53% |
| Volume Distribution (VD): | 1.158 | Fu: | 10.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.9 | CYP1A2-substrate: | 0.746 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.715 |
| CYP2D6-inhibitor: | 0.096 | CYP2D6-substrate: | 0.124 |
| CYP3A4-inhibitor: | 0.145 | CYP3A4-substrate: | 0.225 |
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ADMET: Excretion
| Clearance (CL): | 2.193 | Half-life (T1/2): | 0.849 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.27 |
| Drug-inuced Liver Injury (DILI): | 0.18 | AMES Toxicity: | 0.614 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.105 |
| Skin Sensitization: | 0.521 | Carcinogencity: | 0.93 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.43 |
| Respiratory Toxicity: | 0.918 |
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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 | ||
| ENC000709 |  |
0.779 | D01XWG |  |
0.289 | ||
| ENC006087 |  |
0.746 | D0C9XJ |  |
0.282 | ||
| ENC002308 |  |
0.658 | D07VLY |  |
0.282 | ||
| ENC005119 |  |
0.653 | D01XDL |  |
0.280 | ||
| ENC002036 |  |
0.577 | D0T8EH |  |
0.247 | ||
| ENC000925 |  |
0.566 | D0T5XN |  |
0.243 | ||
| ENC000334 |  |
0.500 | D07IPB |  |
0.227 | ||
| ENC006088 |  |
0.500 | D0C1SF |  |
0.221 | ||
| ENC005342 |  |
0.481 | D07MGA |  |
0.218 | ||
| ENC005157 |  |
0.469 | D06XZW |  |
0.213 | ||