NPs Basic Information
|
Name |
Fusarnaphthoquinone B
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
(8R,9S)-5,9-dihydroxy-8-methoxy-2,4-dimethyl-8,9-dihydro-7H-benzo[g][1]benzofuran-6-one
|
|
| SMILES |
CC1=CC2=C(C(=C3C(=O)C[C@H]([C@H](C3=C2O1)O)OC)O)C
|
|
| InChI |
InChI=1S/C15H16O5/c1-6-4-8-7(2)13(17)11-9(16)5-10(19-3)14(18)12(11)15(8)20-6/h4,10,14,17-18H,5H2,1-3H3/t10-,14-/m1/s1
|
|
| InChIKey |
XLUXTYMYHOLSII-QMTHXVAHSA-N
|
|
| Synonyms |
FUSARNAPHTHOQUINONE B; CHEMBL1224857
|
|
| CAS | NA | |
| PubChem CID | 46938753 | |
| ChEMBL ID | CHEMBL1224857 |
*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: | 276.28 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.836 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.884 | MDCK Permeability: | 0.00000865 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.126 |
| Human Intestinal Absorption (HIA): | 0.155 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.176 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.076 | Plasma Protein Binding (PPB): | 88.69% |
| Volume Distribution (VD): | 0.846 | Fu: | 8.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.187 | CYP1A2-substrate: | 0.809 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.847 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.49 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.256 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.375 |
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ADMET: Excretion
| Clearance (CL): | 8.179 | Half-life (T1/2): | 0.319 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.344 |
| Drug-inuced Liver Injury (DILI): | 0.942 | AMES Toxicity: | 0.386 |
| Rat Oral Acute Toxicity: | 0.605 | Maximum Recommended Daily Dose: | 0.324 |
| Skin Sensitization: | 0.406 | Carcinogencity: | 0.359 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.055 |
| Respiratory Toxicity: | 0.485 |
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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 | ||
| ENC005327 |  |
0.635 | D0FA2O |  |
0.329 | ||
| ENC003030 |  |
0.479 | D0G4KG |  |
0.305 | ||
| ENC004189 |  |
0.458 | D07MGA |  |
0.278 | ||
| ENC004788 |  |
0.433 | D06GCK |  |
0.230 | ||
| ENC004989 |  |
0.412 | D0C1SF |  |
0.227 | ||
| ENC004786 |  |
0.412 | D0O6KE |  |
0.225 | ||
| ENC004789 |  |
0.403 | D0Q0PR |  |
0.218 | ||
| ENC003584 |  |
0.371 | D0D4HN |  |
0.209 | ||
| ENC004363 |  |
0.371 | D0J4IX |  |
0.208 | ||
| ENC001495 |  |
0.366 | D01XWG |  |
0.208 | ||