NPs Basic Information
|
Name |
Simplicildone E
|
| Molecular Formula | C25H24O7 | |
| IUPAC Name* |
3,9-dihydroxy-10-[(4-hydroxy-2-methoxy-6-methylphenyl)methyl]-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CC1=CC(=CC(=C1CC2=C(C=C(C3=C2OC4=C(C(=C(C=C4C)O)C)OC3=O)C)O)OC)O
|
|
| InChI |
InChI=1S/C25H24O7/c1-11-6-15(26)9-20(30-5)16(11)10-17-19(28)7-12(2)21-24(17)31-22-13(3)8-18(27)14(4)23(22)32-25(21)29/h6-9,26-28H,10H2,1-5H3
|
|
| InChIKey |
CBJOKDWXABRKTI-UHFFFAOYSA-N
|
|
| Synonyms |
Simplicildone E
|
|
| CAS | NA | |
| PubChem CID | 139590884 | |
| 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: | 436.5 | ALogp: | 5.2 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 105.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 32 | QED Weighted: | 0.377 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.6 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.636 | Pgp-substrate: | 0.341 |
| Human Intestinal Absorption (HIA): | 0.181 | 20% Bioavailability (F20%): | 0.855 |
| 30% Bioavailability (F30%): | 0.455 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 98.88% |
| Volume Distribution (VD): | 0.429 | Fu: | 1.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.263 | CYP1A2-substrate: | 0.919 |
| CYP2C19-inhibitor: | 0.652 | CYP2C19-substrate: | 0.093 |
| CYP2C9-inhibitor: | 0.66 | CYP2C9-substrate: | 0.926 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.857 |
| CYP3A4-inhibitor: | 0.199 | CYP3A4-substrate: | 0.648 |
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ADMET: Excretion
| Clearance (CL): | 11.773 | Half-life (T1/2): | 0.589 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.371 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.982 | Maximum Recommended Daily Dose: | 0.958 |
| Skin Sensitization: | 0.923 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.914 |
| Respiratory Toxicity: | 0.736 |
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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 |  |
0.832 | D07MGA |  |
0.310 | ||
| ENC003917 |  |
0.672 | D0AZ8C |  |
0.285 | ||
| ENC003845 |  |
0.652 | D06GCK |  |
0.268 | ||
| ENC002703 |  |
0.637 | D04AIT |  |
0.261 | ||
| ENC003923 |  |
0.636 | D0K8KX |  |
0.256 | ||
| ENC003918 |  |
0.615 | D03RTK |  |
0.246 | ||
| ENC004137 |  |
0.556 | D05HSC |  |
0.243 | ||
| ENC002677 |  |
0.552 | D0FA2O |  |
0.241 | ||
| ENC003314 |  |
0.546 | D0WY9N |  |
0.224 | ||
| ENC004136 |  |
0.540 | D0FX2Q |  |
0.222 | ||