NPs Basic Information
|
Name |
Diorcinol N
|
| Molecular Formula | C20H24O4 | |
| IUPAC Name* |
2-[(2R)-4-(3-methoxy-5-methylphenoxy)-6-methyl-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
|
|
| SMILES |
CC1=CC(=CC(=C1)OC2=CC(=CC3=C2C[C@@H](O3)C(C)(C)O)C)OC
|
|
| InChI |
InChI=1S/C20H24O4/c1-12-6-14(22-5)10-15(7-12)23-17-8-13(2)9-18-16(17)11-19(24-18)20(3,4)21/h6-10,19,21H,11H2,1-5H3/t19-/m1/s1
|
|
| InChIKey |
RNHGITMMGIIZNJ-LJQANCHMSA-N
|
|
| Synonyms |
Diorcinol N
|
|
| CAS | NA | |
| PubChem CID | 146684098 | |
| 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: | 328.4 | ALogp: | 4.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 47.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.879 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.828 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.876 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.085 |
| 30% Bioavailability (F30%): | 0.581 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.112 | Plasma Protein Binding (PPB): | 98.69% |
| Volume Distribution (VD): | 0.543 | Fu: | 1.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.334 | CYP1A2-substrate: | 0.771 |
| CYP2C19-inhibitor: | 0.697 | CYP2C19-substrate: | 0.843 |
| CYP2C9-inhibitor: | 0.272 | CYP2C9-substrate: | 0.914 |
| CYP2D6-inhibitor: | 0.664 | CYP2D6-substrate: | 0.917 |
| CYP3A4-inhibitor: | 0.38 | CYP3A4-substrate: | 0.552 |
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ADMET: Excretion
| Clearance (CL): | 9.628 | Half-life (T1/2): | 0.396 |
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ADMET: Toxicity
| hERG Blockers: | 0.075 | Human Hepatotoxicity (H-HT): | 0.151 |
| Drug-inuced Liver Injury (DILI): | 0.682 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.499 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.274 |
| Respiratory Toxicity: | 0.225 |
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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 | ||
| ENC005186 |  |
0.792 | D0S5CH |  |
0.306 | ||
| ENC004152 |  |
0.483 | D0B0AX |  |
0.292 | ||
| ENC005289 |  |
0.442 | D07MGA |  |
0.270 | ||
| ENC000979 |  |
0.439 | D04UTT |  |
0.241 | ||
| ENC005291 |  |
0.427 | D0F7CS |  |
0.233 | ||
| ENC003377 |  |
0.426 | D01FFA |  |
0.228 | ||
| ENC002963 |  |
0.415 | D0D4HN |  |
0.228 | ||
| ENC004164 |  |
0.398 | D06GCK |  |
0.227 | ||
| ENC002962 |  |
0.398 | D0W7JZ |  |
0.227 | ||
| ENC002445 |  |
0.395 | D05VIX |  |
0.226 | ||