NPs Basic Information
|
Name |
Xylarellein
|
| Molecular Formula | C12H12O6 | |
| IUPAC Name* |
methyl (3R,4R)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
|
|
| SMILES |
C[C@@H]1[C@@H](C2=C(C=CC(=C2C(=O)O1)O)C(=O)OC)O
|
|
| InChI |
InChI=1S/C12H12O6/c1-5-10(14)8-6(11(15)17-2)3-4-7(13)9(8)12(16)18-5/h3-5,10,13-14H,1-2H3/t5-,10+/m1/s1
|
|
| InChIKey |
OIKSASBCRUAAKC-FWOIEVBISA-N
|
|
| Synonyms |
Xylarellein
|
|
| CAS | NA | |
| PubChem CID | 102203071 | |
| 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: | 252.22 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.021 | MDCK Permeability: | 0.00000628 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.806 |
| Human Intestinal Absorption (HIA): | 0.034 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.575 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 87.41% |
| Volume Distribution (VD): | 0.776 | Fu: | 14.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.26 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.442 |
| CYP2C9-inhibitor: | 0.085 | CYP2C9-substrate: | 0.749 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.281 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 3.579 | Half-life (T1/2): | 0.769 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.149 |
| Drug-inuced Liver Injury (DILI): | 0.913 | AMES Toxicity: | 0.275 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.063 |
| Skin Sensitization: | 0.735 | Carcinogencity: | 0.104 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.741 |
| Respiratory Toxicity: | 0.144 |
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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 | ||
| ENC004881 |  |
0.660 | D0U0OT |  |
0.275 | ||
| ENC004880 |  |
0.660 | D0R9WP |  |
0.269 | ||
| ENC005568 |  |
0.660 | D01WJL |  |
0.262 | ||
| ENC005567 |  |
0.660 | D0C4YC |  |
0.262 | ||
| ENC003225 |  |
0.660 | D07MGA |  |
0.253 | ||
| ENC005535 |  |
0.630 | D0S0LZ |  |
0.245 | ||
| ENC005941 |  |
0.621 | D01JGV |  |
0.242 | ||
| ENC005566 |  |
0.509 | D0U7GP |  |
0.242 | ||
| ENC003003 |  |
0.509 | D07JHH |  |
0.241 | ||
| ENC002022 |  |
0.509 | D0S2BT |  |
0.238 | ||