NPs Basic Information
|
Name |
Xylarenone
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
(4S)-4-hydroxy-8-methoxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
COC1=CC=CC2=C1C(=O)CC[C@@H]2O
|
|
| InChI |
InChI=1S/C11H12O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,8,12H,5-6H2,1H3/t8-/m0/s1
|
|
| InChIKey |
YVFDRXJKRIDQPY-QMMMGPOBSA-N
|
|
| Synonyms |
Xylarenone
|
|
| CAS | NA | |
| PubChem CID | 23651310 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 192.21 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.742 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.613 | MDCK Permeability: | 0.00002160 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.778 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.042 |
| 30% Bioavailability (F30%): | 0.921 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.867 | Plasma Protein Binding (PPB): | 36.22% |
| Volume Distribution (VD): | 0.914 | Fu: | 59.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.545 | CYP1A2-substrate: | 0.881 |
| CYP2C19-inhibitor: | 0.19 | CYP2C19-substrate: | 0.841 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.739 |
| CYP2D6-inhibitor: | 0.04 | CYP2D6-substrate: | 0.858 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.479 |
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ADMET: Excretion
| Clearance (CL): | 9.628 | Half-life (T1/2): | 0.576 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.132 |
| Drug-inuced Liver Injury (DILI): | 0.14 | AMES Toxicity: | 0.732 |
| Rat Oral Acute Toxicity: | 0.847 | Maximum Recommended Daily Dose: | 0.86 |
| Skin Sensitization: | 0.195 | Carcinogencity: | 0.863 |
| Eye Corrosion: | 0.036 | Eye Irritation: | 0.874 |
| Respiratory Toxicity: | 0.665 |
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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 | ||
| ENC006050 |  |
0.705 | D0E9CD |  |
0.302 | ||
| ENC005241 |  |
0.667 | D00IUG |  |
0.293 | ||
| ENC004791 |  |
0.667 | D07MGA |  |
0.282 | ||
| ENC002252 |  |
0.667 | D03GCJ |  |
0.276 | ||
| ENC002027 |  |
0.667 | D02LZB |  |
0.267 | ||
| ENC002649 |  |
0.667 | D0X5KF |  |
0.259 | ||
| ENC005395 |  |
0.667 | D02DPU |  |
0.254 | ||
| ENC005721 |  |
0.660 | D0A3ZU |  |
0.253 | ||
| ENC005719 |  |
0.569 | D0R9VR |  |
0.253 | ||
| ENC005713 |  |
0.529 | D03SKD |  |
0.253 | ||