NPs Basic Information
|
Name |
2-isopropanol-3-methyl-7-methoxy-naphthazarin
|
| Molecular Formula | C15H16O6 | |
| IUPAC Name* |
5,8-dihydroxy-3-(2-hydroxypropyl)-6-methoxy-2-methylnaphthalene-1,4-dione
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|
| SMILES |
COc1cc(O)c2c(c1O)C(=O)C(CC(C)O)=C(C)C2=O
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|
| InChI |
InChI=1S/C15H16O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5-6,16-17,20H,4H2,1-3H3
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|
| InChIKey |
IKXYXYIUAROVOL-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: | 292.29 | ALogp: | 1.6 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.737 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.055 | MDCK Permeability: | 0.00000586 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.955 |
| Human Intestinal Absorption (HIA): | 0.055 | 20% Bioavailability (F20%): | 0.743 |
| 30% Bioavailability (F30%): | 0.052 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 96.95% |
| Volume Distribution (VD): | 0.469 | Fu: | 8.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.494 | CYP1A2-substrate: | 0.962 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.128 |
| CYP2C9-inhibitor: | 0.231 | CYP2C9-substrate: | 0.806 |
| CYP2D6-inhibitor: | 0.082 | CYP2D6-substrate: | 0.292 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 14.181 | Half-life (T1/2): | 0.914 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.849 | AMES Toxicity: | 0.353 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.265 |
| Skin Sensitization: | 0.908 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.901 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC003531 |  |
0.766 | D07MGA |  |
0.289 | ||
| ENC005551 |  |
0.719 | D06GCK |  |
0.278 | ||
| ENC005156 |  |
0.636 | D01XWG |  |
0.264 | ||
| ENC003141 |  |
0.548 | D07VLY |  |
0.258 | ||
| ENC002239 |  |
0.534 | D0C9XJ |  |
0.258 | ||
| ENC000706 |  |
0.534 | D0WY9N |  |
0.254 | ||
| ENC005342 |  |
0.528 | D0MM8N |  |
0.247 | ||
| ENC005550 |  |
0.526 | D0T5XN |  |
0.247 | ||
| ENC003536 |  |
0.506 | D0QD1G |  |
0.241 | ||
| ENC003511 |  |
0.506 | D0C1SF |  |
0.237 | ||