NPs Basic Information
|
Name |
Daldinol
|
| Molecular Formula | C22H18O4 | |
| IUPAC Name* |
4-(4-hydroxy-5-methoxynaphthalen-1-yl)-8-methoxynaphthalen-1-ol
|
|
| SMILES |
COC1=CC=CC2=C(C=CC(=C21)O)C3=C4C=CC=C(C4=C(C=C3)O)OC
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|
| InChI |
InChI=1S/C22H18O4/c1-25-19-7-3-5-15-13(9-11-17(23)21(15)19)14-10-12-18(24)22-16(14)6-4-8-20(22)26-2/h3-12,23-24H,1-2H3
|
|
| InChIKey |
PJIHOMLREDSYPG-UHFFFAOYSA-N
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|
| Synonyms |
Daldinol; CHEMBL2040594; 5,5'-Dimethoxy-1,1'-binaphthalene-4,4'-diol; 4,4'-dihydroxy-5,5'-dimethoxy-1,1'-binaphthyl; 4-(4-HYDROXY-5-METHOXYNAPHTHALEN-1-YL)-8-METHOXYNAPHTHALEN-1-OL
|
|
| CAS | NA | |
| PubChem CID | 10020507 | |
| ChEMBL ID | CHEMBL2040594 |
*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: | -4.984 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.106 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.319 |
| 30% Bioavailability (F30%): | 0.874 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 95.88% |
| Volume Distribution (VD): | 0.601 | Fu: | 0.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.977 | CYP1A2-substrate: | 0.903 |
| CYP2C19-inhibitor: | 0.941 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.796 | CYP2C9-substrate: | 0.957 |
| CYP2D6-inhibitor: | 0.684 | CYP2D6-substrate: | 0.952 |
| CYP3A4-inhibitor: | 0.407 | CYP3A4-substrate: | 0.376 |
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ADMET: Excretion
| Clearance (CL): | 8.324 | Half-life (T1/2): | 0.19 |
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ADMET: Toxicity
| hERG Blockers: | 0.123 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.932 | AMES Toxicity: | 0.827 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.182 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.863 |
| Eye Corrosion: | 0.031 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.52 |
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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 | D0W9LX |  |
0.328 | ||
| ENC002352 |  |
0.644 | D06GCK |  |
0.324 | ||
| ENC004820 |  |
0.476 | D0G9YH |  |
0.316 | ||
| ENC001512 |  |
0.443 | D0Q9ON |  |
0.311 | ||
| ENC002759 |  |
0.412 | D0Q5UQ |  |
0.305 | ||
| ENC002858 |  |
0.406 | D04DKH |  |
0.303 | ||
| ENC005039 |  |
0.404 | D08CCE |  |
0.301 | ||
| ENC000826 |  |
0.398 | D0S5RZ |  |
0.298 | ||
| ENC002853 |  |
0.394 | D04VKS |  |
0.298 | ||
| ENC002077 |  |
0.388 | D0IQ6P |  |
0.288 | ||