NPs Basic Information
|
Name |
Simplicildone F
|
| Molecular Formula | C25H22O8 | |
| IUPAC Name* |
4-[(3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepin-10-yl)methyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
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| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)CC4=C(C(=O)C(=O)C(=C4O)C)C)O
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| InChI |
InChI=1S/C25H22O8/c1-9-6-17(27)15(8-14-11(3)20(29)21(30)13(5)19(14)28)24-18(9)25(31)33-23-12(4)16(26)7-10(2)22(23)32-24/h6-7,26-28H,8H2,1-5H3
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| InChIKey |
FHGQLJVYYWPNJE-UHFFFAOYSA-N
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|
| Synonyms |
Simplicildone F
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|
| CAS | NA | |
| PubChem CID | 139590885 | |
| 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: | 450.4 | ALogp: | 3.3 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 130.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 33 | QED Weighted: | 0.258 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.698 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.202 | 20% Bioavailability (F20%): | 0.691 |
| 30% Bioavailability (F30%): | 0.053 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 98.89% |
| Volume Distribution (VD): | 0.459 | Fu: | 3.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.593 | CYP1A2-substrate: | 0.311 |
| CYP2C19-inhibitor: | 0.098 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.698 | CYP2C9-substrate: | 0.298 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.085 | CYP3A4-substrate: | 0.134 |
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ADMET: Excretion
| Clearance (CL): | 7.551 | Half-life (T1/2): | 0.565 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.806 | AMES Toxicity: | 0.156 |
| Rat Oral Acute Toxicity: | 0.978 | Maximum Recommended Daily Dose: | 0.94 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.212 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.926 |
| Respiratory Toxicity: | 0.187 |
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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 | ||
| ENC003921 |  |
0.636 | D0WY9N |  |
0.231 | ||
| ENC003922 |  |
0.636 | D0FA2O |  |
0.216 | ||
| ENC002703 |  |
0.630 | D0FX2Q |  |
0.214 | ||
| ENC003845 |  |
0.611 | D03RTK |  |
0.213 | ||
| ENC003918 |  |
0.592 | D0OY9S |  |
0.211 | ||
| ENC003917 |  |
0.573 | D08LTU |  |
0.207 | ||
| ENC004137 |  |
0.563 | D0O6KE |  |
0.205 | ||
| ENC002677 |  |
0.563 | D04ITO |  |
0.204 | ||
| ENC003919 |  |
0.545 | D0K8KX |  |
0.203 | ||
| ENC003924 |  |
0.507 | D07MGA |  |
0.202 | ||