NPs Basic Information
|
Name |
(+)-Epicoccone C
|
| Molecular Formula | C11H12O6 | |
| IUPAC Name* |
5,7-dihydroxy-3,6-dimethoxy-4-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
COc1c(O)c(C)c2c(c1O)C(=O)OC2OC
|
|
| InChI |
InChI=1S/C11H12O6/c1-4-5-6(10(14)17-11(5)16-3)8(13)9(15-2)7(4)12/h11-13H,1-3H3/t11-/m0/s1
|
|
| InChIKey |
RXLDDBZBOMRQLI-NSHDSACASA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 240.21 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.765 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.08 | MDCK Permeability: | 0.00001100 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.069 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 91.76% |
| Volume Distribution (VD): | 0.857 | Fu: | 14.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.84 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.327 |
| CYP2C9-inhibitor: | 0.166 | CYP2C9-substrate: | 0.708 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.247 |
| CYP3A4-inhibitor: | 0.071 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 12.371 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.274 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.416 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.794 | Carcinogencity: | 0.184 |
| Eye Corrosion: | 0.685 | Eye Irritation: | 0.906 |
| Respiratory Toxicity: | 0.189 |
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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 | ||
| ENC004712 |  |
1.000 | D06GCK |  |
0.281 | ||
| ENC005909 |  |
1.000 | D0G4KG |  |
0.273 | ||
| ENC005910 |  |
0.373 | D04TDQ |  |
0.250 | ||
| ENC002838 |  |
0.354 | D0L1JW |  |
0.250 | ||
| ENC005200 |  |
0.354 | D07MGA |  |
0.247 | ||
| ENC002321 |  |
0.333 | D04FBR |  |
0.245 | ||
| ENC004135 |  |
0.328 | D0WY9N |  |
0.231 | ||
| ENC003147 |  |
0.327 | D0C1SF |  |
0.222 | ||
| ENC004168 |  |
0.327 | D0C6DT |  |
0.217 | ||
| ENC004165 |  |
0.321 | D01XNB |  |
0.217 | ||