NPs Basic Information
|
Name |
Diorcinol B
|
| Molecular Formula | C19H24O5 | |
| IUPAC Name* |
(2S)-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-/m0/s1
|
|
| InChIKey |
AZIWXFFUSGNPTA-SFHVURJKSA-N
|
|
| Synonyms |
Diorcinol B
|
|
| CAS | NA | |
| PubChem CID | 72696568 | |
| 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: | -5.003 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.924 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.91 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 93.56% |
| Volume Distribution (VD): | 0.479 | Fu: | 4.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.754 | CYP1A2-substrate: | 0.353 |
| CYP2C19-inhibitor: | 0.119 | CYP2C19-substrate: | 0.145 |
| CYP2C9-inhibitor: | 0.159 | CYP2C9-substrate: | 0.922 |
| CYP2D6-inhibitor: | 0.78 | CYP2D6-substrate: | 0.685 |
| CYP3A4-inhibitor: | 0.108 | CYP3A4-substrate: | 0.277 |
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ADMET: Excretion
| Clearance (CL): | 13.224 | Half-life (T1/2): | 0.898 |
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ADMET: Toxicity
| hERG Blockers: | 0.107 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.826 | Maximum Recommended Daily Dose: | 0.977 |
| Skin Sensitization: | 0.912 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.479 |
| Respiratory Toxicity: | 0.756 |
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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 | ||
| ENC004164 |  |
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 | ||
| ENC004152 |  |
0.512 | D05VIX |  |
0.244 | ||
| ENC005186 |  |
0.512 | D03TPR |  |
0.243 | ||