NPs Basic Information
|
Name |
5,8-Dihydroxy-3-methoxy-7-methyl-6- (2-oxopropy1)-l,4-naphthoquinone (Javanicin)
|
| Molecular Formula | C15H14O6 | |
| IUPAC Name* |
5,8-dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
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|
| SMILES |
COC1=CC(=O)c2c(O)c(C)c(CC(C)=O)c(O)c2C1=O
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|
| InChI |
InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3
|
|
| InChIKey |
UHPMCKVQTMMPCG-UHFFFAOYSA-N
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|
| 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: | 290.27 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.825 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.207 | MDCK Permeability: | 0.00000428 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.104 | 20% Bioavailability (F20%): | 0.051 |
| 30% Bioavailability (F30%): | 0.755 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 93.14% |
| Volume Distribution (VD): | 0.686 | Fu: | 13.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.928 | CYP1A2-substrate: | 0.854 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.204 | CYP2C9-substrate: | 0.63 |
| CYP2D6-inhibitor: | 0.269 | CYP2D6-substrate: | 0.179 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.09 |
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ADMET: Excretion
| Clearance (CL): | 4.241 | Half-life (T1/2): | 0.933 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.793 | AMES Toxicity: | 0.692 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.477 |
| Skin Sensitization: | 0.915 | Carcinogencity: | 0.437 |
| Eye Corrosion: | 0.042 | Eye Irritation: | 0.888 |
| Respiratory Toxicity: | 0.496 |
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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 | ||
| ENC000334 |  |
1.000 | D0WY9N |  |
0.277 | ||
| ENC005342 |  |
0.719 | D01XWG |  |
0.274 | ||
| ENC005529 |  |
0.662 | D07VLY |  |
0.258 | ||
| ENC005166 |  |
0.594 | D0C9XJ |  |
0.258 | ||
| ENC003030 |  |
0.535 | D01XDL |  |
0.254 | ||
| ENC002282 |  |
0.535 | D04FBR |  |
0.246 | ||
| ENC000925 |  |
0.534 | D0N1FS |  |
0.243 | ||
| ENC005157 |  |
0.534 | D0O6KE |  |
0.235 | ||
| ENC005551 |  |
0.528 | D0T5XN |  |
0.230 | ||
| ENC005119 |  |
0.514 | D06GCK |  |
0.228 | ||