NPs Basic Information
|
Name |
Chrysoalide A
|
| Molecular Formula | C10H10O5 | |
| IUPAC Name* |
4,7-dihydroxy-3-methoxy-3-methyl-2-benzofuran-1-one
|
|
| SMILES |
COC1(C)OC(=O)c2c(O)ccc(O)c21
|
|
| InChI |
InChI=1S/C10H10O5/c1-10(14-2)8-6(12)4-3-5(11)7(8)9(13)15-10/h3-4,11-12H,1-2H3/t10-/m1/s1
|
|
| InChIKey |
CCYCNBXUQPGPSA-SNVBAGLBSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 210.18 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.543 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.675 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.698 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.664 | Plasma Protein Binding (PPB): | 77.43% |
| Volume Distribution (VD): | 0.84 | Fu: | 30.36% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.519 | CYP1A2-substrate: | 0.834 |
| CYP2C19-inhibitor: | 0.095 | CYP2C19-substrate: | 0.346 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.289 |
| CYP3A4-inhibitor: | 0.397 | CYP3A4-substrate: | 0.265 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.964 | Half-life (T1/2): | 0.908 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.063 |
| Drug-inuced Liver Injury (DILI): | 0.841 | AMES Toxicity: | 0.883 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.468 | Carcinogencity: | 0.517 |
| Eye Corrosion: | 0.066 | Eye Irritation: | 0.893 |
| Respiratory Toxicity: | 0.19 |
——————————————————————————————————————————
*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 | ||
| ENC005042 |  |
0.694 | D0U0OT |  |
0.290 | ||
| ENC005369 |  |
0.456 | D07MGA |  |
0.278 | ||
| ENC005939 |  |
0.444 | D0Y6KO |  |
0.265 | ||
| ENC005535 |  |
0.429 | D0BA6T |  |
0.254 | ||
| ENC002745 |  |
0.403 | D0I8FI |  |
0.250 | ||
| ENC004499 |  |
0.397 | D0V9EN |  |
0.250 | ||
| ENC003320 |  |
0.397 | D0T7OW |  |
0.250 | ||
| ENC003225 |  |
0.379 | D04PHC |  |
0.250 | ||
| ENC005567 |  |
0.379 | D08CCE |  |
0.250 | ||
| ENC004881 |  |
0.379 | D0E9CD |  |
0.250 | ||