NPs Basic Information
|
Name |
2-acetonyl-3-methyl-5-hydroxy-7-methoxy-naphthazarin
|
| Molecular Formula | C15H14O5 | |
| IUPAC Name* |
5-hydroxy-7-methoxy-3-methyl-2-(2-oxopropyl)naphthalene-1,4-dione
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|
| SMILES |
COc1cc(O)c2c(c1)C(=O)C(CC(C)=O)=C(C)C2=O
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|
| InChI |
InChI=1S/C15H14O5/c1-7(16)4-10-8(2)14(18)13-11(15(10)19)5-9(20-3)6-12(13)17/h5-6,17H,4H2,1-3H3
|
|
| InChIKey |
SHHLGBQVKGROGV-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: | 274.27 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.916 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.141 | MDCK Permeability: | 0.00000499 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.12 |
| 30% Bioavailability (F30%): | 0.921 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 94.21% |
| Volume Distribution (VD): | 0.679 | Fu: | 10.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.832 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.093 |
| CYP2C9-inhibitor: | 0.226 | CYP2C9-substrate: | 0.766 |
| CYP2D6-inhibitor: | 0.546 | CYP2D6-substrate: | 0.238 |
| CYP3A4-inhibitor: | 0.111 | CYP3A4-substrate: | 0.126 |
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ADMET: Excretion
| Clearance (CL): | 4.581 | Half-life (T1/2): | 0.925 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.094 |
| Drug-inuced Liver Injury (DILI): | 0.774 | AMES Toxicity: | 0.683 |
| Rat Oral Acute Toxicity: | 0.227 | Maximum Recommended Daily Dose: | 0.51 |
| Skin Sensitization: | 0.917 | Carcinogencity: | 0.518 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.828 |
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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 | ||
| ENC005156 |  |
0.710 | D0N1FS |  |
0.299 | ||
| ENC005551 |  |
0.636 | D05CKR |  |
0.263 | ||
| ENC003141 |  |
0.563 | D0R1RS |  |
0.258 | ||
| ENC002089 |  |
0.521 | D07MGA |  |
0.253 | ||
| ENC005280 |  |
0.519 | D0MM8N |  |
0.253 | ||
| ENC005227 |  |
0.507 | D07ESC |  |
0.250 | ||
| ENC000362 |  |
0.507 | D0B9EJ |  |
0.247 | ||
| ENC000930 |  |
0.507 | D0Z5IU |  |
0.245 | ||
| ENC000966 |  |
0.493 | D09DHY |  |
0.243 | ||
| ENC000336 |  |
0.493 | D0O6KE |  |
0.240 | ||