NPs Basic Information
|
Name |
Pseudocercone C
|
| Molecular Formula | C18H16O7 | |
| IUPAC Name* |
methyl4,5'-dimethoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
|
|
| SMILES |
COC(=O)C1=CC(=O)C=C(OC)C12Oc1cc(C)cc(OC)c1C2=O
|
|
| InChI |
InChI=1S/C18H16O7/c1-9-5-12(22-2)15-13(6-9)25-18(16(15)20)11(17(21)24-4)7-10(19)8-14(18)23-3/h5-8H,1-4H3/t18-/m0/s1
|
|
| InChIKey |
KMZYINVXZDQCKC-SFHVURJKSA-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: | 344.32 | ALogp: | 1.5 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.776 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00003280 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.48 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.125 | Plasma Protein Binding (PPB): | 83.68% |
| Volume Distribution (VD): | 0.772 | Fu: | 9.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.503 | CYP1A2-substrate: | 0.939 |
| CYP2C19-inhibitor: | 0.515 | CYP2C19-substrate: | 0.905 |
| CYP2C9-inhibitor: | 0.42 | CYP2C9-substrate: | 0.053 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.179 |
| CYP3A4-inhibitor: | 0.223 | CYP3A4-substrate: | 0.913 |
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ADMET: Excretion
| Clearance (CL): | 6.221 | Half-life (T1/2): | 0.427 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.828 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.794 |
| Rat Oral Acute Toxicity: | 0.94 | Maximum Recommended Daily Dose: | 0.675 |
| Skin Sensitization: | 0.726 | Carcinogencity: | 0.839 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.935 |
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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 | ||
| ENC003227 |  |
0.679 | D0C1SF |  |
0.400 | ||
| ENC001494 |  |
0.547 | D09DHY |  |
0.298 | ||
| ENC003213 |  |
0.511 | D06GCK |  |
0.280 | ||
| ENC002579 |  |
0.472 | D02LZB |  |
0.277 | ||
| ENC002478 |  |
0.472 | D0G4KG |  |
0.260 | ||
| ENC004117 |  |
0.468 | D0Y7TS |  |
0.254 | ||
| ENC002404 |  |
0.441 | D0L1JW |  |
0.254 | ||
| ENC003538 |  |
0.438 | D04TDQ |  |
0.254 | ||
| ENC004116 |  |
0.438 | D0D4HN |  |
0.254 | ||
| ENC005980 |  |
0.417 | D0NJ3V |  |
0.252 | ||