NPs Basic Information
|
Name |
5,8-dihydroxy-7-acetonyl-1,4-naphthalenedione
|
| Molecular Formula | C14H12O4 | |
| IUPAC Name* |
5-hydroxy-7-methyl-6-(2-oxopropyl)naphthalene-1,4-dione
|
|
| SMILES |
CC(=O)Cc1c(C)cc2c(c1O)C(=O)C=CC2=O
|
|
| InChI |
InChI=1S/C14H12O4/c1-7-5-10-11(16)3-4-12(17)13(10)14(18)9(7)6-8(2)15/h3-5,18H,6H2,1-2H3
|
|
| InChIKey |
APFCWDGIPXHNGG-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: | 244.25 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.866 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.118 | MDCK Permeability: | 0.00000533 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.242 | 20% Bioavailability (F20%): | 0.827 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 96.30% |
| Volume Distribution (VD): | 0.621 | Fu: | 7.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.984 | CYP1A2-substrate: | 0.268 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.331 | CYP2C9-substrate: | 0.711 |
| CYP2D6-inhibitor: | 0.486 | CYP2D6-substrate: | 0.195 |
| CYP3A4-inhibitor: | 0.127 | CYP3A4-substrate: | 0.11 |
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ADMET: Excretion
| Clearance (CL): | 5.843 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.846 | AMES Toxicity: | 0.817 |
| Rat Oral Acute Toxicity: | 0.567 | Maximum Recommended Daily Dose: | 0.896 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.773 |
| Eye Corrosion: | 0.122 | Eye Irritation: | 0.944 |
| Respiratory Toxicity: | 0.66 |
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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 | ||
| ENC005529 |  |
0.629 | D0H2ZW |  |
0.253 | ||
| ENC006088 |  |
0.431 | D0N1FS |  |
0.247 | ||
| ENC000334 |  |
0.431 | D0O6KE |  |
0.240 | ||
| ENC005159 |  |
0.403 | D05HFY |  |
0.237 | ||
| ENC001618 |  |
0.382 | D07JGT |  |
0.237 | ||
| ENC004895 |  |
0.380 | D03GET |  |
0.235 | ||
| ENC005551 |  |
0.373 | D06FVX |  |
0.235 | ||
| ENC003141 |  |
0.359 | D0R1RS |  |
0.232 | ||
| ENC005150 |  |
0.356 | D0Z5IU |  |
0.232 | ||
| ENC005330 |  |
0.356 | D0Y7PG |  |
0.229 | ||