NPs Basic Information
|
Name |
zinndiol
|
| Molecular Formula | C15H24O6 | |
| IUPAC Name* |
1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol
|
|
| SMILES |
COc1c(C)c(OCC(O)C(C)(C)O)cc(CO)c1CO
|
|
| InChI |
InChI=1S/C15H24O6/c1-9-12(21-8-13(18)15(2,3)19)5-10(6-16)11(7-17)14(9)20-4/h5,13,16-19H,6-8H2,1-4H3
|
|
| InChIKey |
MAQMWSUGBCIGLJ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 300.35 | ALogp: | 0.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.597 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.944 | MDCK Permeability: | 0.00004180 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.512 |
| Human Intestinal Absorption (HIA): | 0.047 | 20% Bioavailability (F20%): | 0.028 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.413 | Plasma Protein Binding (PPB): | 19.51% |
| Volume Distribution (VD): | 0.713 | Fu: | 57.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.779 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.278 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.258 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.417 |
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ADMET: Excretion
| Clearance (CL): | 5.393 | Half-life (T1/2): | 0.897 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.05 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.164 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.079 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.003 |
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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 | ||
| ENC000775 |  |
0.606 | D0L5FY |  |
0.299 | ||
| ENC004833 |  |
0.431 | D07MUN |  |
0.294 | ||
| ENC003328 |  |
0.330 | D02ZJI |  |
0.282 | ||
| ENC004503 |  |
0.329 | D0K5CB |  |
0.282 | ||
| ENC005185 |  |
0.326 | D0YH0N |  |
0.247 | ||
| ENC002878 |  |
0.325 | D05VIX |  |
0.241 | ||
| ENC002962 |  |
0.322 | D05SHK |  |
0.237 | ||
| ENC004164 |  |
0.322 | D01SAT |  |
0.235 | ||
| ENC005502 |  |
0.322 | D0SS4P |  |
0.235 | ||
| ENC005675 |  |
0.316 | D03GCJ |  |
0.228 | ||