NPs Basic Information
|
Name |
3-deoxyfusarubin
|
| Molecular Formula | C15H14O6 | |
| IUPAC Name* |
5,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-6,9-dione
|
|
| SMILES |
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)OC3
|
|
| InChI |
InChI=1S/C15H14O6/c1-6-3-7-8(5-21-6)14(18)11-9(16)4-10(20-2)15(19)12(11)13(7)17/h4,6,17-18H,3,5H2,1-2H3
|
|
| InChIKey |
MFOFFGQMHSIRTH-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 290.27 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.768 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.317 | MDCK Permeability: | 0.00000480 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.097 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.266 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 94.06% |
| Volume Distribution (VD): | 0.771 | Fu: | 10.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.96 | CYP1A2-substrate: | 0.821 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.096 |
| CYP2C9-inhibitor: | 0.263 | CYP2C9-substrate: | 0.872 |
| CYP2D6-inhibitor: | 0.532 | CYP2D6-substrate: | 0.296 |
| CYP3A4-inhibitor: | 0.118 | CYP3A4-substrate: | 0.177 |
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ADMET: Excretion
| Clearance (CL): | 5.081 | Half-life (T1/2): | 0.88 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.434 |
| Drug-inuced Liver Injury (DILI): | 0.923 | AMES Toxicity: | 0.771 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.291 |
| Skin Sensitization: | 0.673 | Carcinogencity: | 0.967 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.254 |
| Respiratory Toxicity: | 0.881 |
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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 |  |
0.681 | D01XWG |  |
0.290 | ||
| ENC005095 |  |
0.653 | D07VLY |  |
0.283 | ||
| ENC006087 |  |
0.653 | D0C9XJ |  |
0.283 | ||
| ENC002308 |  |
0.611 | D01XDL |  |
0.281 | ||
| ENC002282 |  |
0.609 | D0C1SF |  |
0.258 | ||
| ENC000925 |  |
0.606 | D07MGA |  |
0.255 | ||
| ENC002036 |  |
0.573 | D0T8EH |  |
0.255 | ||
| ENC005157 |  |
0.541 | D0T5XN |  |
0.243 | ||
| ENC000334 |  |
0.514 | D07IPB |  |
0.226 | ||
| ENC006088 |  |
0.514 | D06GCK |  |
0.223 | ||