NPs Basic Information
|
Name |
2-(1-Hydroxy-8-methoxynaphthalen-2-yl)-8-methoxynaphthalen-1-ol
|
| Molecular Formula | C22H18O4 | |
| IUPAC Name* |
2-(1-hydroxy-8-methoxynaphthalen-2-yl)-8-methoxynaphthalen-1-ol
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|
| SMILES |
COC1=CC=CC2=C1C(=C(C=C2)C3=C(C4=C(C=CC=C4OC)C=C3)O)O
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| InChI |
InChI=1S/C22H18O4/c1-25-17-7-3-5-13-9-11-15(21(23)19(13)17)16-12-10-14-6-4-8-18(26-2)20(14)22(16)24/h3-12,23-24H,1-2H3
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|
| InChIKey |
VCBDQZVZKRLTPA-UHFFFAOYSA-N
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|
| Synonyms |
Nodulisporin B; Nodulisuporin B; 2-(1-hydroxy-8-methoxynaphthalen-2-yl)-8-methoxynaphthalen-1-ol
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|
| CAS | NA | |
| PubChem CID | 16080326 | |
| 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: | 346.4 | ALogp: | 5.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.957 | MDCK Permeability: | 0.00002770 |
| Pgp-inhibitor: | 0.034 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.033 |
| 30% Bioavailability (F30%): | 0.168 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 98.32% |
| Volume Distribution (VD): | 0.521 | Fu: | 0.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.96 | CYP1A2-substrate: | 0.906 |
| CYP2C19-inhibitor: | 0.859 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.728 | CYP2C9-substrate: | 0.936 |
| CYP2D6-inhibitor: | 0.315 | CYP2D6-substrate: | 0.939 |
| CYP3A4-inhibitor: | 0.249 | CYP3A4-substrate: | 0.295 |
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ADMET: Excretion
| Clearance (CL): | 7.074 | Half-life (T1/2): | 0.181 |
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ADMET: Toxicity
| hERG Blockers: | 0.121 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.896 | AMES Toxicity: | 0.813 |
| Rat Oral Acute Toxicity: | 0.086 | Maximum Recommended Daily Dose: | 0.102 |
| Skin Sensitization: | 0.931 | Carcinogencity: | 0.855 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.913 |
| Respiratory Toxicity: | 0.542 |
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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 | ||
| ENC002351 |  |
0.805 | D06GCK |  |
0.324 | ||
| ENC001962 |  |
0.644 | D04DKH |  |
0.314 | ||
| ENC001512 |  |
0.520 | D0Q9ON |  |
0.311 | ||
| ENC004820 |  |
0.442 | D0W9LX |  |
0.306 | ||
| ENC002077 |  |
0.423 | D02NTO |  |
0.305 | ||
| ENC002858 |  |
0.420 | D08CCE |  |
0.301 | ||
| ENC004659 |  |
0.415 | D0S5RZ |  |
0.298 | ||
| ENC000826 |  |
0.412 | D00PEH |  |
0.287 | ||
| ENC005870 |  |
0.400 | D0Q5UQ |  |
0.283 | ||
| ENC005871 |  |
0.400 | D0E6OC |  |
0.282 | ||