NPs Basic Information
|
Name |
Fusarubin methyl ether
|
| Molecular Formula | C16H16O7 | |
| IUPAC Name* |
(3S)-6,9-dihydroxy-3,7-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
|
|
| SMILES |
C[C@]1(CC2=C(CO1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)OC
|
|
| InChI |
InChI=1S/C16H16O7/c1-16(22-3)5-7-8(6-23-16)14(19)11-9(17)4-10(21-2)15(20)12(11)13(7)18/h4,17,20H,5-6H2,1-3H3/t16-/m0/s1
|
|
| InChIKey |
CJSFAAOEUUKNEL-INIZCTEOSA-N
|
|
| Synonyms |
Fusarubin methyl ether
|
|
| CAS | NA | |
| PubChem CID | 163184438 | |
| 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: | 320.29 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.804 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.326 | MDCK Permeability: | 0.00000923 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.081 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.129 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 91.70% |
| Volume Distribution (VD): | 0.93 | Fu: | 11.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.95 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.091 |
| CYP2C9-inhibitor: | 0.169 | CYP2C9-substrate: | 0.781 |
| CYP2D6-inhibitor: | 0.282 | CYP2D6-substrate: | 0.206 |
| CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.314 |
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ADMET: Excretion
| Clearance (CL): | 4.015 | Half-life (T1/2): | 0.887 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.277 |
| Drug-inuced Liver Injury (DILI): | 0.688 | AMES Toxicity: | 0.633 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.52 | Carcinogencity: | 0.936 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.195 |
| Respiratory Toxicity: | 0.864 |
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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 | ||
| ENC006067 |  |
0.789 | D01XWG |  |
0.299 | ||
| ENC003511 |  |
0.640 | D06GCK |  |
0.297 | ||
| ENC003044 |  |
0.603 | D0C1SF |  |
0.283 | ||
| ENC005550 |  |
0.597 | D0C9XJ |  |
0.282 | ||
| ENC003536 |  |
0.577 | D07VLY |  |
0.282 | ||
| ENC006066 |  |
0.564 | D07MGA |  |
0.281 | ||
| ENC006087 |  |
0.550 | D0T5XN |  |
0.252 | ||
| ENC000880 |  |
0.526 | D01XDL |  |
0.250 | ||
| ENC001504 |  |
0.525 | D0T8EH |  |
0.247 | ||
| ENC006089 |  |
0.500 | D0J4IX |  |
0.240 | ||