NPs Basic Information
|
Name |
Simplicildone C
|
| Molecular Formula | C20H20O6 | |
| IUPAC Name* |
10-hydroxy-3,3,6,9,12-pentamethyl-1H-[1,3]benzodioxino[6,5-c][1,5]benzodioxepin-7-one
|
|
| SMILES |
CC1=CC(=C(C2=C1OC3=C(C(=CC4=C3COC(O4)(C)C)C)C(=O)O2)C)O
|
|
| InChI |
InChI=1S/C20H20O6/c1-9-7-14-12(8-23-20(4,5)26-14)18-15(9)19(22)25-17-11(3)13(21)6-10(2)16(17)24-18/h6-7,21H,8H2,1-5H3
|
|
| InChIKey |
XOGWIERIESLULB-UHFFFAOYSA-N
|
|
| Synonyms |
Simplicildone C
|
|
| CAS | NA | |
| PubChem CID | 139590882 | |
| 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: | 356.4 | ALogp: | 3.8 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.985 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 99.76% |
| Volume Distribution (VD): | 0.357 | Fu: | 1.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.385 | CYP1A2-substrate: | 0.911 |
| CYP2C19-inhibitor: | 0.58 | CYP2C19-substrate: | 0.353 |
| CYP2C9-inhibitor: | 0.632 | CYP2C9-substrate: | 0.672 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.48 |
| CYP3A4-inhibitor: | 0.258 | CYP3A4-substrate: | 0.26 |
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ADMET: Excretion
| Clearance (CL): | 7.207 | Half-life (T1/2): | 0.316 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.506 | AMES Toxicity: | 0.148 |
| Rat Oral Acute Toxicity: | 0.988 | Maximum Recommended Daily Dose: | 0.835 |
| Skin Sensitization: | 0.244 | Carcinogencity: | 0.876 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.312 |
| Respiratory Toxicity: | 0.768 |
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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 | ||
| ENC002703 |  |
0.583 | D0FA2O |  |
0.255 | ||
| ENC002677 |  |
0.583 | D06XZW |  |
0.246 | ||
| ENC003845 |  |
0.581 | D0L7AS |  |
0.218 | ||
| ENC003918 |  |
0.562 | D02PMO |  |
0.217 | ||
| ENC004155 |  |
0.500 | D0P1FO |  |
0.216 | ||
| ENC004137 |  |
0.488 | D0Z4XW |  |
0.215 | ||
| ENC003919 |  |
0.486 | D04TDQ |  |
0.209 | ||
| ENC000919 |  |
0.485 | D0C1SF |  |
0.204 | ||
| ENC004156 |  |
0.480 | D06TJJ |  |
0.202 | ||
| ENC003922 |  |
0.477 | D0OY9S |  |
0.201 | ||