NPs Basic Information
|
Name |
Simplicildone I
|
| Molecular Formula | C31H28O8 | |
| IUPAC Name* |
3,9-dihydroxy-10-[[2-hydroxy-6-(3-hydroxy-5-methylphenoxy)-4-methylphenyl]methyl]-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
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|
| SMILES |
CC1=CC(=CC(=C1)OC2=CC(=CC(=C2CC3=C(C=C(C4=C3OC5=C(C(=C(C=C5C)O)C)OC4=O)C)O)O)C)O
|
|
| InChI |
InChI=1S/C31H28O8/c1-14-6-19(32)12-20(7-14)37-26-9-15(2)8-24(34)21(26)13-22-25(35)10-16(3)27-30(22)38-28-17(4)11-23(33)18(5)29(28)39-31(27)36/h6-12,32-35H,13H2,1-5H3
|
|
| InChIKey |
UYXDVUJTNGMVJT-UHFFFAOYSA-N
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|
| Synonyms |
Simplicildone I
|
|
| CAS | NA | |
| PubChem CID | 139590879 | |
| 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: | 528.5 | ALogp: | 6.8 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 126.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 39 | QED Weighted: | 0.17 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.922 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.569 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.266 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.952 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 99.96% |
| Volume Distribution (VD): | 0.325 | Fu: | 0.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.21 | CYP1A2-substrate: | 0.824 |
| CYP2C19-inhibitor: | 0.716 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.43 | CYP2C9-substrate: | 0.874 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.786 |
| CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.472 |
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ADMET: Excretion
| Clearance (CL): | 10.452 | Half-life (T1/2): | 0.562 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.005 |
| Drug-inuced Liver Injury (DILI): | 0.404 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.95 | Maximum Recommended Daily Dose: | 0.985 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.674 |
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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 | ||
| ENC003922 |  |
0.672 | D04AIT |  |
0.269 | ||
| ENC003921 |  |
0.672 | D0AZ8C |  |
0.258 | ||
| ENC003923 |  |
0.573 | D0K8KX |  |
0.256 | ||
| ENC003924 |  |
0.533 | D07MGA |  |
0.244 | ||
| ENC002703 |  |
0.523 | D05HSC |  |
0.218 | ||
| ENC003845 |  |
0.522 | D04ITO |  |
0.214 | ||
| ENC004137 |  |
0.510 | D06GCK |  |
0.214 | ||
| ENC003918 |  |
0.509 | D0FX2Q |  |
0.212 | ||
| ENC004136 |  |
0.492 | D03RTK |  |
0.211 | ||
| ENC004231 |  |
0.468 | D0FA2O |  |
0.203 | ||