NPs Basic Information
|
Name |
Chrysoalide B
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
4-hydroxy-3,7-dimethoxy-3-methyl-2-benzofuran-1-one
|
|
| SMILES |
COc1ccc(O)c2c1C(=O)OC2(C)OC
|
|
| InChI |
InChI=1S/C11H12O5/c1-11(15-3)9-6(12)4-5-7(14-2)8(9)10(13)16-11/h4-5,12H,1-3H3/t11-/m1/s1
|
|
| InChIKey |
MLEREYQOIYVIHN-LLVKDONJSA-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: | 224.21 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.777 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.578 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.444 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.975 | Plasma Protein Binding (PPB): | 46.38% |
| Volume Distribution (VD): | 0.881 | Fu: | 44.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.612 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.165 | CYP2C19-substrate: | 0.833 |
| CYP2C9-inhibitor: | 0.077 | CYP2C9-substrate: | 0.669 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.542 |
| CYP3A4-inhibitor: | 0.225 | CYP3A4-substrate: | 0.416 |
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ADMET: Excretion
| Clearance (CL): | 8.47 | Half-life (T1/2): | 0.874 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.723 | AMES Toxicity: | 0.81 |
| Rat Oral Acute Toxicity: | 0.147 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.214 | Carcinogencity: | 0.294 |
| Eye Corrosion: | 0.042 | Eye Irritation: | 0.636 |
| Respiratory Toxicity: | 0.219 |
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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 | ||
| ENC005041 |  |
0.694 | D0E9CD |  |
0.327 | ||
| ENC004499 |  |
0.542 | D08CCE |  |
0.304 | ||
| ENC004498 |  |
0.467 | D06GCK |  |
0.302 | ||
| ENC004296 |  |
0.431 | D09GYT |  |
0.297 | ||
| ENC002745 |  |
0.429 | D07MGA |  |
0.284 | ||
| ENC004500 |  |
0.422 | D0C1SF |  |
0.271 | ||
| ENC005717 |  |
0.400 | D03SKD |  |
0.271 | ||
| ENC005716 |  |
0.400 | D0X5KF |  |
0.262 | ||
| ENC001305 |  |
0.400 | D02XJY |  |
0.260 | ||
| ENC004501 |  |
0.391 | D06TQZ |  |
0.256 | ||