NPs Basic Information
|
Name |
Microsphaerol
|
| Molecular Formula | C23H21Cl3O5 | |
| IUPAC Name* |
4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol
|
|
| SMILES |
CC1=C(C(=CC=C1)Cl)OC2=C(C(=C(C(=C2C)C)OC3=C(C(=C(C(=C3)O)O)OC)Cl)Cl)C
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|
| InChI |
InChI=1S/C23H21Cl3O5/c1-10-7-6-8-14(24)20(10)31-21-11(2)12(3)22(17(25)13(21)4)30-16-9-15(27)19(28)23(29-5)18(16)26/h6-9,27-28H,1-5H3
|
|
| InChIKey |
NEHFAEVGPMAOKI-UHFFFAOYSA-N
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|
| Synonyms |
Microsphaerol
|
|
| CAS | NA | |
| PubChem CID | 139587066 | |
| 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: | 483.8 | ALogp: | 7.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 68.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.348 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.105 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.365 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.565 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 102.59% |
| Volume Distribution (VD): | 2.074 | Fu: | 0.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.257 | CYP1A2-substrate: | 0.941 |
| CYP2C19-inhibitor: | 0.808 | CYP2C19-substrate: | 0.289 |
| CYP2C9-inhibitor: | 0.842 | CYP2C9-substrate: | 0.925 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.864 |
| CYP3A4-inhibitor: | 0.143 | CYP3A4-substrate: | 0.89 |
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ADMET: Excretion
| Clearance (CL): | 8.822 | Half-life (T1/2): | 0.123 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.443 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.9 | Maximum Recommended Daily Dose: | 0.926 |
| Skin Sensitization: | 0.954 | Carcinogencity: | 0.134 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.682 |
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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 | ||
| ENC004448 |  |
0.388 | D06GCK |  |
0.288 | ||
| ENC001571 |  |
0.387 | D02VMJ |  |
0.268 | ||
| ENC004226 |  |
0.355 | D0WN0U |  |
0.250 | ||
| ENC001415 |  |
0.353 | D00CSQ |  |
0.250 | ||
| ENC004141 |  |
0.345 | D0Y7TS |  |
0.244 | ||
| ENC005301 |  |
0.336 | D0ZX2G |  |
0.243 | ||
| ENC002078 |  |
0.331 | D0H2ZW |  |
0.241 | ||
| ENC003695 |  |
0.331 | D0C6DT |  |
0.240 | ||
| ENC003472 |  |
0.330 | D01XNB |  |
0.240 | ||
| ENC005123 |  |
0.330 | D02LZB |  |
0.234 | ||