NPs Basic Information
|
Name |
Simplicildone A
|
| Molecular Formula | C18H18O6 | |
| IUPAC Name* |
3,9-dihydroxy-10-(methoxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)COC)O
|
|
| InChI |
InChI=1S/C18H18O6/c1-8-5-13(20)11(7-22-4)17-14(8)18(21)24-16-10(3)12(19)6-9(2)15(16)23-17/h5-6,19-20H,7H2,1-4H3
|
|
| InChIKey |
DRJYIIBSTODYSV-UHFFFAOYSA-N
|
|
| Synonyms |
Simplicildone A; CHEMBL4203113
|
|
| CAS | NA | |
| PubChem CID | 139590082 | |
| ChEMBL ID | CHEMBL4203113 |
*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: | 330.3 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.978 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.104 |
| Human Intestinal Absorption (HIA): | 0.196 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 98.22% |
| Volume Distribution (VD): | 0.476 | Fu: | 2.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.794 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.212 | CYP2C19-substrate: | 0.134 |
| CYP2C9-inhibitor: | 0.564 | CYP2C9-substrate: | 0.365 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.452 |
| CYP3A4-inhibitor: | 0.174 | CYP3A4-substrate: | 0.343 |
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ADMET: Excretion
| Clearance (CL): | 8.824 | Half-life (T1/2): | 0.455 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.296 | AMES Toxicity: | 0.298 |
| Rat Oral Acute Toxicity: | 0.987 | Maximum Recommended Daily Dose: | 0.917 |
| Skin Sensitization: | 0.883 | Carcinogencity: | 0.306 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.914 |
| Respiratory Toxicity: | 0.803 |
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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 | ||
| ENC003918 |  |
0.847 | D0FA2O |  |
0.273 | ||
| ENC002703 |  |
0.814 | D06GCK |  |
0.252 | ||
| ENC002677 |  |
0.716 | D07MGA |  |
0.248 | ||
| ENC003314 |  |
0.707 | D06XZW |  |
0.228 | ||
| ENC003919 |  |
0.685 | D0AZ8C |  |
0.226 | ||
| ENC003922 |  |
0.652 | D0K8KX |  |
0.225 | ||
| ENC003921 |  |
0.652 | D0O6KE |  |
0.225 | ||
| ENC004136 |  |
0.652 | D0WY9N |  |
0.224 | ||
| ENC003923 |  |
0.611 | D04AIT |  |
0.218 | ||
| ENC003920 |  |
0.581 | D02PMO |  |
0.218 | ||