NPs Basic Information
|
Name |
Simplicildone B
|
| Molecular Formula | C19H20O6 | |
| IUPAC Name* |
10-(ethoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CCOCC1=C(C=C(C2=C1OC3=C(C(=C(C=C3C)O)C)OC2=O)C)O
|
|
| InChI |
InChI=1S/C19H20O6/c1-5-23-8-12-14(21)6-9(2)15-18(12)24-16-10(3)7-13(20)11(4)17(16)25-19(15)22/h6-7,20-21H,5,8H2,1-4H3
|
|
| InChIKey |
UPLPKXOWMHGSDS-UHFFFAOYSA-N
|
|
| Synonyms |
Simplicildone B
|
|
| CAS | NA | |
| PubChem CID | 139590880 | |
| 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: | 344.4 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.628 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.988 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.112 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.046 | Plasma Protein Binding (PPB): | 99.27% |
| Volume Distribution (VD): | 0.379 | Fu: | 1.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.762 | CYP1A2-substrate: | 0.899 |
| CYP2C19-inhibitor: | 0.391 | CYP2C19-substrate: | 0.121 |
| CYP2C9-inhibitor: | 0.665 | CYP2C9-substrate: | 0.369 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.314 |
| CYP3A4-inhibitor: | 0.228 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 10.195 | Half-life (T1/2): | 0.543 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.307 | AMES Toxicity: | 0.226 |
| Rat Oral Acute Toxicity: | 0.978 | Maximum Recommended Daily Dose: | 0.92 |
| Skin Sensitization: | 0.871 | Carcinogencity: | 0.242 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.916 |
| Respiratory Toxicity: | 0.659 |
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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 | ||
| ENC003845 |  |
0.847 | D0FA2O |  |
0.264 | ||
| ENC002703 |  |
0.781 | D06GCK |  |
0.234 | ||
| ENC003919 |  |
0.719 | D06XZW |  |
0.232 | ||
| ENC002677 |  |
0.688 | D02PMO |  |
0.232 | ||
| ENC004136 |  |
0.685 | D0Z4XW |  |
0.230 | ||
| ENC004153 |  |
0.652 | D0O6KE |  |
0.230 | ||
| ENC003922 |  |
0.615 | D07MGA |  |
0.229 | ||
| ENC003921 |  |
0.615 | D0WY9N |  |
0.228 | ||
| ENC003314 |  |
0.598 | D0K8KX |  |
0.219 | ||
| ENC004155 |  |
0.596 | D0Y6KO |  |
0.213 | ||