NPs Basic Information
|
Name |
4,6-demethylsorbicillin
|
| Molecular Formula | C12H12O3 | |
| IUPAC Name* |
1-(2,4-dihydroxyphenyl)hexa-2,4-dien-1-one
|
|
| SMILES |
CC=CC=CC(=O)c1ccc(O)cc1O
|
|
| InChI |
InChI=1S/C12H12O3/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15/h2-8,13,15H,1H3/b3-2+,5-4+
|
|
| InChIKey |
WHTIGFLQSYVJEO-MQQKCMAXSA-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: | 204.22 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.451 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.06 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.181 | Plasma Protein Binding (PPB): | 96.39% |
| Volume Distribution (VD): | 0.592 | Fu: | 2.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.908 | CYP1A2-substrate: | 0.646 |
| CYP2C19-inhibitor: | 0.297 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.376 | CYP2C9-substrate: | 0.926 |
| CYP2D6-inhibitor: | 0.731 | CYP2D6-substrate: | 0.88 |
| CYP3A4-inhibitor: | 0.377 | CYP3A4-substrate: | 0.163 |
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ADMET: Excretion
| Clearance (CL): | 11.034 | Half-life (T1/2): | 0.851 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.415 |
| Drug-inuced Liver Injury (DILI): | 0.492 | AMES Toxicity: | 0.879 |
| Rat Oral Acute Toxicity: | 0.893 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.634 |
| Eye Corrosion: | 0.277 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.739 |
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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 | ||
| ENC002913 |  |
0.617 | D01WJL |  |
0.373 | ||
| ENC000069 |  |
0.522 | D0V9EN |  |
0.357 | ||
| ENC001748 |  |
0.509 | D0S2BT |  |
0.340 | ||
| ENC000344 |  |
0.458 | D0C4YC |  |
0.321 | ||
| ENC002528 |  |
0.458 | D0BA6T |  |
0.290 | ||
| ENC001848 |  |
0.456 | D0YF3X |  |
0.288 | ||
| ENC002581 |  |
0.455 | D0U0OT |  |
0.286 | ||
| ENC000097 |  |
0.429 | D07HBX |  |
0.283 | ||
| ENC004178 |  |
0.410 | D08HVR |  |
0.279 | ||
| ENC005051 |  |
0.400 | D0P7JZ |  |
0.277 | ||