NPs Basic Information
|
Name |
Pseudocercone B
|
| Molecular Formula | C18H16O7 | |
| IUPAC Name* |
6-acetyl-2',4,4'-trimethoxyspiro[2-benzofuran-3,6'-cyclohexa-2,4-diene]-1,1'-dione
|
|
| SMILES |
COC1=CC2(OC(=O)c3cc(C(C)=O)cc(OC)c32)C(=O)C(OC)=C1
|
|
| InChI |
InChI=1S/C18H16O7/c1-9(19)10-5-12-15(13(6-10)23-3)18(25-17(12)21)8-11(22-2)7-14(24-4)16(18)20/h5-8H,1-4H3/t18-/m0/s1
|
|
| InChIKey |
QBEYKXLAHKRZRD-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: | 1.9 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00003600 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.1 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.902 | Plasma Protein Binding (PPB): | 78.13% |
| Volume Distribution (VD): | 1.015 | Fu: | 18.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.383 | CYP1A2-substrate: | 0.919 |
| CYP2C19-inhibitor: | 0.925 | CYP2C19-substrate: | 0.877 |
| CYP2C9-inhibitor: | 0.745 | CYP2C9-substrate: | 0.089 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.183 |
| CYP3A4-inhibitor: | 0.687 | CYP3A4-substrate: | 0.829 |
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ADMET: Excretion
| Clearance (CL): | 3.818 | Half-life (T1/2): | 0.796 |
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ADMET: Toxicity
| hERG Blockers: | 0.08 | Human Hepatotoxicity (H-HT): | 0.967 |
| Drug-inuced Liver Injury (DILI): | 0.864 | AMES Toxicity: | 0.347 |
| Rat Oral Acute Toxicity: | 0.616 | Maximum Recommended Daily Dose: | 0.862 |
| Skin Sensitization: | 0.914 | Carcinogencity: | 0.127 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.547 |
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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 | ||
| ENC005981 |  |
0.417 | D0C1SF |  |
0.357 | ||
| ENC003227 |  |
0.409 | D09DHY |  |
0.321 | ||
| ENC002319 |  |
0.387 | D06GCK |  |
0.292 | ||
| ENC002478 |  |
0.379 | D02LZB |  |
0.288 | ||
| ENC002579 |  |
0.379 | D0N1FS |  |
0.282 | ||
| ENC001494 |  |
0.371 | D0A8FB |  |
0.281 | ||
| ENC003355 |  |
0.363 | D0NJ3V |  |
0.264 | ||
| ENC003213 |  |
0.360 | D0F7CS |  |
0.261 | ||
| ENC001073 |  |
0.357 | D07ESC |  |
0.260 | ||
| ENC002837 |  |
0.354 | D0AO5H |  |
0.260 | ||