NPs Basic Information
|
Name |
Xylarphthalide A
|
| Molecular Formula | C11H10O6 | |
| IUPAC Name* |
(3R)-7-hydroxy-3-[(1R)-1-hydroxyethyl]-1-oxo-3H-2-benzofuran-4-carboxylic acid
|
|
| SMILES |
C[C@H]([C@H]1C2=C(C=CC(=C2C(=O)O1)O)C(=O)O)O
|
|
| InChI |
InChI=1S/C11H10O6/c1-4(12)9-7-5(10(14)15)2-3-6(13)8(7)11(16)17-9/h2-4,9,12-13H,1H3,(H,14,15)/t4-,9+/m1/s1
|
|
| InChIKey |
GYJYLNKUFQPNEA-MOFOKWOHSA-N
|
|
| Synonyms |
Xylarphthalide A
|
|
| CAS | NA | |
| PubChem CID | 139591677 | |
| 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: | 238.19 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.666 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.695 | MDCK Permeability: | 0.00000461 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.049 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.877 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 87.29% |
| Volume Distribution (VD): | 0.938 | Fu: | 16.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.065 | CYP1A2-substrate: | 0.065 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.308 | CYP2C9-substrate: | 0.135 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.019 |
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ADMET: Excretion
| Clearance (CL): | 1.313 | Half-life (T1/2): | 0.909 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.23 |
| Drug-inuced Liver Injury (DILI): | 0.985 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.11 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.618 | Carcinogencity: | 0.202 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.521 |
| Respiratory Toxicity: | 0.742 |
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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 | ||
| ENC004808 |  |
0.571 | D01WJL |  |
0.345 | ||
| ENC005940 |  |
0.571 | D0C4YC |  |
0.345 | ||
| ENC005533 |  |
0.537 | D07HBX |  |
0.309 | ||
| ENC003237 |  |
0.500 | D0I3RO |  |
0.292 | ||
| ENC004561 |  |
0.491 | D07AHW |  |
0.288 | ||
| ENC004562 |  |
0.491 | D08LFZ |  |
0.288 | ||
| ENC005535 |  |
0.466 | D07JGT |  |
0.282 | ||
| ENC002496 |  |
0.450 | D08HVR |  |
0.281 | ||
| ENC005906 |  |
0.450 | D0G5UB |  |
0.280 | ||
| ENC002497 |  |
0.450 | D00KRE |  |
0.280 | ||