NPs Basic Information
|
Name |
(R)-diorcinol B
|
| Molecular Formula | C19H24O5 | |
| IUPAC Name* |
(2R)-1-[4-hydroxy-2-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol
|
|
| SMILES |
CC1=CC(=CC(=C1)OC2=C(C(=CC(=C2)O)C)C[C@H](C(C)(C)O)O)O
|
|
| InChI |
InChI=1S/C19H24O5/c1-11-5-13(20)8-15(6-11)24-17-9-14(21)7-12(2)16(17)10-18(22)19(3,4)23/h5-9,18,20-23H,10H2,1-4H3/t18-/m1/s1
|
|
| InChIKey |
AZIWXFFUSGNPTA-GOSISDBHSA-N
|
|
| Synonyms |
(R)-diorcinol B
|
|
| CAS | NA | |
| PubChem CID | 146684193 | |
| 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: | 332.4 | ALogp: | 3.0 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.665 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.109 | MDCK Permeability: | 0.00000877 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.913 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.99 |
| 30% Bioavailability (F30%): | 0.313 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 93.51% |
| Volume Distribution (VD): | 0.587 | Fu: | 5.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.759 | CYP1A2-substrate: | 0.363 |
| CYP2C19-inhibitor: | 0.175 | CYP2C19-substrate: | 0.126 |
| CYP2C9-inhibitor: | 0.211 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.813 | CYP2D6-substrate: | 0.733 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.283 |
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ADMET: Excretion
| Clearance (CL): | 13.1 | Half-life (T1/2): | 0.86 |
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ADMET: Toxicity
| hERG Blockers: | 0.096 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.431 | Maximum Recommended Daily Dose: | 0.977 |
| Skin Sensitization: | 0.914 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.833 |
| Respiratory Toxicity: | 0.269 |
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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 | ||
| ENC002962 |  |
1.000 | D0M8RC |  |
0.342 | ||
| ENC005185 |  |
0.845 | D04XEG |  |
0.289 | ||
| ENC002963 |  |
0.819 | D02UFG |  |
0.284 | ||
| ENC003608 |  |
0.744 | D04UTT |  |
0.268 | ||
| ENC003317 |  |
0.726 | D07EXH |  |
0.257 | ||
| ENC002965 |  |
0.658 | D07MGA |  |
0.250 | ||
| ENC002964 |  |
0.653 | D09EBS |  |
0.250 | ||
| ENC004163 |  |
0.613 | D04AIT |  |
0.245 | ||
| ENC005186 |  |
0.512 | D05VIX |  |
0.244 | ||
| ENC004152 |  |
0.512 | D03TPR |  |
0.243 | ||