NPs Basic Information
|
Name |
xylariaone A3
|
| Molecular Formula | C18H16O4 | |
| IUPAC Name* |
4,5-dihydroxy-3-methoxy-2,5-diphenylcyclopent-2-en-1-one
|
|
| SMILES |
COC1=C(c2ccccc2)C(=O)C(O)(c2ccccc2)C1O
|
|
| InChI |
InChI=1S/C18H16O4/c1-22-15-14(12-8-4-2-5-9-12)16(19)18(21,17(15)20)13-10-6-3-7-11-13/h2-11,17,20-21H,1H3/t17-,18+/m0/s1
|
|
| InChIKey |
OPEADBKTXWEBIK-ZWKOTPCHSA-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: | 296.32 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.913 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.846 | MDCK Permeability: | 0.00007650 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.903 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.635 | Plasma Protein Binding (PPB): | 90.06% |
| Volume Distribution (VD): | 1.072 | Fu: | 11.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.113 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.933 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.037 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.087 | CYP3A4-substrate: | 0.929 |
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ADMET: Excretion
| Clearance (CL): | 3.154 | Half-life (T1/2): | 0.104 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.344 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.29 |
| Rat Oral Acute Toxicity: | 0.925 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.151 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.053 |
| Respiratory Toxicity: | 0.118 |
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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 | ||
| ENC004518 |  |
1.000 | D0E4DW |  |
0.444 | ||
| ENC004517 |  |
1.000 | D0J5YC |  |
0.419 | ||
| ENC002863 |  |
0.547 | D09VXM |  |
0.402 | ||
| ENC004649 |  |
0.526 | D0M9DC |  |
0.400 | ||
| ENC001050 |  |
0.494 | D08FTG |  |
0.388 | ||
| ENC004520 |  |
0.482 | D0G1VX |  |
0.380 | ||
| ENC004521 |  |
0.482 | D0B1FE |  |
0.363 | ||
| ENC002862 |  |
0.476 | D07VHR |  |
0.362 | ||
| ENC003032 |  |
0.463 | D04BNP |  |
0.360 | ||
| ENC001109 |  |
0.463 | D04DXN |  |
0.357 | ||