NPs Basic Information
|
Name |
xylareremophil
|
| Molecular Formula | C15H18O3 | |
| IUPAC Name* |
3,4a,5-trimethyl-5,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,7-dione
|
|
| SMILES |
CC1=C2CC3(C)C(=CC(=O)CC3C)CC2OC1=O
|
|
| InChI |
InChI=1S/C15H18O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5,8,13H,4,6-7H2,1-3H3/t8-,13+,15+/m0/s1
|
|
| InChIKey |
CFBIBEJYSSRTLU-RPAKXZQJSA-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: | 246.31 | ALogp: | 2.6 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.73 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.847 | Plasma Protein Binding (PPB): | 87.30% |
| Volume Distribution (VD): | 1.507 | Fu: | 22.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.136 | CYP1A2-substrate: | 0.515 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.773 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.583 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.393 |
| CYP3A4-inhibitor: | 0.116 | CYP3A4-substrate: | 0.321 |
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ADMET: Excretion
| Clearance (CL): | 17.64 | Half-life (T1/2): | 0.799 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.777 |
| Drug-inuced Liver Injury (DILI): | 0.323 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.205 | Maximum Recommended Daily Dose: | 0.721 |
| Skin Sensitization: | 0.498 | Carcinogencity: | 0.865 |
| Eye Corrosion: | 0.153 | Eye Irritation: | 0.128 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
| ENC004783 |  |
0.384 | D0K7LU |  |
0.307 | ||
| ENC005056 |  |
0.370 | D0G8BV |  |
0.284 | ||
| ENC005064 |  |
0.366 | D0C1SF |  |
0.267 | ||
| ENC000965 |  |
0.314 | D0EP0C |  |
0.250 | ||
| ENC001006 |  |
0.307 | D0A2AJ |  |
0.238 | ||
| ENC002225 |  |
0.296 | D0IX6I |  |
0.237 | ||
| ENC005061 |  |
0.291 | D0D2VS |  |
0.236 | ||
| ENC004784 |  |
0.288 | D0G6AB |  |
0.233 | ||
| ENC002886 |  |
0.286 | D0I5DS |  |
0.232 | ||
| ENC005034 |  |
0.286 | D0X4RS |  |
0.231 | ||