NPs Basic Information
|
Name |
Xylarione A
|
| Molecular Formula | C12H18O2 | |
| IUPAC Name* |
4-hexylidene-3-methyl-5-methylideneoxolan-2-one
|
|
| SMILES |
C=C1OC(=O)C(C)C1=CCCCCC
|
|
| InChI |
InChI=1S/C12H18O2/c1-4-5-6-7-8-11-9(2)12(13)14-10(11)3/h8-9H,3-7H2,1-2H3/b11-8+/t9-/m1/s1
|
|
| InChIKey |
FOMGFDDLPKDJMO-FJUNDMEASA-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: | 194.27 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.5 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.724 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.367 | Plasma Protein Binding (PPB): | 95.86% |
| Volume Distribution (VD): | 2.501 | Fu: | 5.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.956 | CYP1A2-substrate: | 0.77 |
| CYP2C19-inhibitor: | 0.1 | CYP2C19-substrate: | 0.799 |
| CYP2C9-inhibitor: | 0.209 | CYP2C9-substrate: | 0.857 |
| CYP2D6-inhibitor: | 0.102 | CYP2D6-substrate: | 0.437 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.144 |
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ADMET: Excretion
| Clearance (CL): | 9.815 | Half-life (T1/2): | 0.704 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.594 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.241 | Maximum Recommended Daily Dose: | 0.126 |
| Skin Sensitization: | 0.832 | Carcinogencity: | 0.847 |
| Eye Corrosion: | 0.945 | Eye Irritation: | 0.885 |
| Respiratory Toxicity: | 0.977 |
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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 | ||
| ENC001683 |  |
0.333 | D01QLH |  |
0.250 | ||
| ENC002397 |  |
0.328 | D0O3AB |  |
0.238 | ||
| ENC001838 |  |
0.314 | D00HCQ |  |
0.233 | ||
| ENC001597 |  |
0.313 | D0V0IX |  |
0.213 | ||
| ENC000032 |  |
0.313 | D03ZJE |  |
0.213 | ||
| ENC001255 |  |
0.313 | D0L7AS |  |
0.204 | ||
| ENC004625 |  |
0.310 | D00SJE |  |
0.203 | ||
| ENC001668 |  |
0.308 | D06NSA |  |
0.203 | ||
| ENC000606 |  |
0.294 | D0O1UZ |  |
0.202 | ||
| ENC000460 |  |
0.294 | D0P1FO |  |
0.200 | ||