NPs Basic Information
|
Name |
8-O-Methyljavanicin
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
5-hydroxy-6,8-dimethoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dione
|
|
| SMILES |
CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2O)OC)OC)CC(=O)C
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| InChI |
InChI=1S/C16H16O6/c1-7(17)5-9-8(2)14(18)12-10(21-3)6-11(22-4)16(20)13(12)15(9)19/h6,20H,5H2,1-4H3
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|
| InChIKey |
BFBZJSHMHVLXSJ-UHFFFAOYSA-N
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|
| Synonyms |
8-O-Methyljavanicin; 0WST758OE3; 73618-72-1; 3-Acetonyl-5-hydroxy-6,8-dimethoxy-2-methyl-naphthalene-1,4-dione; 1,4-Naphthalenedione, 5-hydroxy-6,8-dimethoxy-2-methyl-3-(2-oxopropyl)-; UNII-0WST758OE3
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|
| CAS | 73618-72-1 | |
| PubChem CID | 101278415 | |
| 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: | 304.29 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.92 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.125 | MDCK Permeability: | 0.00000537 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.11 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 88.19% |
| Volume Distribution (VD): | 0.849 | Fu: | 16.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.882 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.297 |
| CYP2C9-inhibitor: | 0.126 | CYP2C9-substrate: | 0.715 |
| CYP2D6-inhibitor: | 0.273 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.183 |
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ADMET: Excretion
| Clearance (CL): | 5.518 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.541 | AMES Toxicity: | 0.539 |
| Rat Oral Acute Toxicity: | 0.137 | Maximum Recommended Daily Dose: | 0.177 |
| Skin Sensitization: | 0.867 | Carcinogencity: | 0.51 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.825 |
| Respiratory Toxicity: | 0.679 |
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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 | ||
| ENC005551 |  |
0.766 | D0C1SF |  |
0.337 | ||
| ENC003531 |  |
0.731 | D09DHY |  |
0.302 | ||
| ENC005159 |  |
0.563 | D0N1FS |  |
0.297 | ||
| ENC006089 |  |
0.548 | D06GCK |  |
0.296 | ||
| ENC006066 |  |
0.532 | D0MM8N |  |
0.278 | ||
| ENC006065 |  |
0.519 | D01XWG |  |
0.278 | ||
| ENC006067 |  |
0.519 | D0F4ZY |  |
0.274 | ||
| ENC006088 |  |
0.468 | D07ESC |  |
0.272 | ||
| ENC000334 |  |
0.468 | D02LZB |  |
0.267 | ||
| ENC005328 |  |
0.456 | D07VLY |  |
0.262 | ||