NPs Basic Information
|
Name |
3-Demethoxyl-fusarnaphthoquinone B
|
| Molecular Formula | C14H14O4 | |
| IUPAC Name* |
5,9-dihydroxy-2,4-dimethyl-8,9-dihydro-7H-benzo[g][1]benzofuran-6-one
|
|
| SMILES |
Cc1cc2c(C)c(O)c3c(c2o1)C(O)CCC3=O
|
|
| InChI |
InChI=1S/C14H14O4/c1-6-5-8-7(2)13(17)11-9(15)3-4-10(16)12(11)14(8)18-6/h5,10,16-17H,3-4H2,1-2H3/t10-/m1/s1
|
|
| InChIKey |
HVPSURWZNWORSR-SNVBAGLBSA-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: | 246.26 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.745 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.885 | MDCK Permeability: | 0.00001260 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.865 |
| Human Intestinal Absorption (HIA): | 0.077 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.962 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.085 | Plasma Protein Binding (PPB): | 90.72% |
| Volume Distribution (VD): | 0.874 | Fu: | 8.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.753 | CYP1A2-substrate: | 0.896 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.806 |
| CYP2C9-inhibitor: | 0.117 | CYP2C9-substrate: | 0.716 |
| CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.315 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.309 |
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ADMET: Excretion
| Clearance (CL): | 7.445 | Half-life (T1/2): | 0.538 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.513 |
| Drug-inuced Liver Injury (DILI): | 0.755 | AMES Toxicity: | 0.503 |
| Rat Oral Acute Toxicity: | 0.563 | Maximum Recommended Daily Dose: | 0.729 |
| Skin Sensitization: | 0.323 | Carcinogencity: | 0.529 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.092 |
| Respiratory Toxicity: | 0.753 |
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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 | ||
| ENC002706 |  |
0.635 | D0FA2O |  |
0.333 | ||
| ENC004895 |  |
0.478 | D0G4KG |  |
0.275 | ||
| ENC003030 |  |
0.451 | D07MGA |  |
0.236 | ||
| ENC004989 |  |
0.444 | D0YH0N |  |
0.221 | ||
| ENC004786 |  |
0.422 | D0J4IX |  |
0.220 | ||
| ENC003146 |  |
0.418 | D09EBS |  |
0.220 | ||
| ENC004789 |  |
0.413 | D0H6QU |  |
0.218 | ||
| ENC005719 |  |
0.406 | D06XZW |  |
0.216 | ||
| ENC003553 |  |
0.397 | D0O6KE |  |
0.212 | ||
| ENC001952 |  |
0.397 | D0K7WK |  |
0.204 | ||