NPs Basic Information
|
Name |
botryospyrone B
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
8-hydroxy-5,6-dimethoxy-3-methylisochromen-1-one
|
|
| SMILES |
COc1cc(O)c2c(=O)oc(C)cc2c1OC
|
|
| InChI |
InChI=1S/C12H12O5/c1-6-4-7-10(12(14)17-6)8(13)5-9(15-2)11(7)16-3/h4-5,13H,1-3H3
|
|
| InChIKey |
QWONVQPTHUEVQQ-UHFFFAOYSA-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: | 236.22 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.867 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.756 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.104 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.134 | Plasma Protein Binding (PPB): | 78.39% |
| Volume Distribution (VD): | 0.783 | Fu: | 19.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.957 | CYP1A2-substrate: | 0.969 |
| CYP2C19-inhibitor: | 0.213 | CYP2C19-substrate: | 0.775 |
| CYP2C9-inhibitor: | 0.209 | CYP2C9-substrate: | 0.876 |
| CYP2D6-inhibitor: | 0.111 | CYP2D6-substrate: | 0.784 |
| CYP3A4-inhibitor: | 0.109 | CYP3A4-substrate: | 0.308 |
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ADMET: Excretion
| Clearance (CL): | 6.897 | Half-life (T1/2): | 0.544 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.161 |
| Drug-inuced Liver Injury (DILI): | 0.857 | AMES Toxicity: | 0.224 |
| Rat Oral Acute Toxicity: | 0.24 | Maximum Recommended Daily Dose: | 0.084 |
| Skin Sensitization: | 0.565 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.336 | Eye Irritation: | 0.939 |
| Respiratory Toxicity: | 0.215 |
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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 | ||
| ENC004675 |  |
0.712 | D0G4KG |  |
0.435 | ||
| ENC001940 |  |
0.564 | D06GCK |  |
0.386 | ||
| ENC002113 |  |
0.526 | D0AO5H |  |
0.316 | ||
| ENC006014 |  |
0.526 | D0FA2O |  |
0.310 | ||
| ENC002134 |  |
0.514 | D02LZB |  |
0.287 | ||
| ENC006031 |  |
0.508 | D0Y7TS |  |
0.287 | ||
| ENC003472 |  |
0.500 | D0D4HN |  |
0.284 | ||
| ENC001631 |  |
0.493 | D0W8WB |  |
0.280 | ||
| ENC005162 |  |
0.492 | D0C1SF |  |
0.276 | ||
| ENC003430 |  |
0.486 | D07MGA |  |
0.274 | ||