NPs Basic Information
|
Name |
Nodulisuporin A
|
| Molecular Formula | C22H18O4 | |
| IUPAC Name* |
2-(4-hydroxy-5-methoxynaphthalen-1-yl)-8-methoxynaphthalen-1-ol
|
|
| SMILES |
COC1=CC=CC2=C1C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3)O)OC)O
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|
| InChI |
InChI=1S/C22H18O4/c1-25-18-7-3-5-13-9-10-16(22(24)20(13)18)14-11-12-17(23)21-15(14)6-4-8-19(21)26-2/h3-12,23-24H,1-2H3
|
|
| InChIKey |
ZEAFEAWABQVDLG-UHFFFAOYSA-N
|
|
| Synonyms |
Nodulisuporin A; 2-(4-hydroxy-5-methoxynaphthalen-1-yl)-8-methoxynaphthalen-1-ol; Nodulisporin A
|
|
| CAS | NA | |
| PubChem CID | 16080323 | |
| 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: | -4.971 | MDCK Permeability: | 0.00002810 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.094 |
| 30% Bioavailability (F30%): | 0.592 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 97.33% |
| Volume Distribution (VD): | 0.568 | Fu: | 0.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.905 |
| CYP2C19-inhibitor: | 0.923 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.781 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.526 | CYP2D6-substrate: | 0.946 |
| CYP3A4-inhibitor: | 0.312 | CYP3A4-substrate: | 0.332 |
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ADMET: Excretion
| Clearance (CL): | 7.778 | Half-life (T1/2): | 0.182 |
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ADMET: Toxicity
| hERG Blockers: | 0.125 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.918 | AMES Toxicity: | 0.827 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.098 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.859 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.953 |
| Respiratory Toxicity: | 0.559 |
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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 | ||
| ENC001962 |  |
0.805 | D06GCK |  |
0.336 | ||
| ENC002352 |  |
0.805 | D0W9LX |  |
0.328 | ||
| ENC001512 |  |
0.500 | D04DKH |  |
0.325 | ||
| ENC004820 |  |
0.459 | D0Q9ON |  |
0.311 | ||
| ENC002077 |  |
0.442 | D08CCE |  |
0.301 | ||
| ENC002858 |  |
0.420 | D0S5RZ |  |
0.298 | ||
| ENC004659 |  |
0.415 | D0Q5UQ |  |
0.294 | ||
| ENC000826 |  |
0.412 | D0G9YH |  |
0.294 | ||
| ENC002759 |  |
0.412 | D0H5LK |  |
0.294 | ||
| ENC005039 |  |
0.404 | D0B4DC |  |
0.291 | ||