NPs Basic Information
|
Name |
de-O-methyldiaporthin
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
6,8-dihydroxy-3-(2-hydroxypropyl)isochromen-1-one
|
|
| SMILES |
CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1
|
|
| InChI |
InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m1/s1
|
|
| InChIKey |
XXDAFMSOQNYLBY-ZCFIWIBFSA-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: | 1.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.736 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.881 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.99 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.918 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 69.15% |
| Volume Distribution (VD): | 0.755 | Fu: | 27.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.65 |
| CYP2C19-inhibitor: | 0.119 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.336 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.233 | CYP2D6-substrate: | 0.587 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.169 |
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ADMET: Excretion
| Clearance (CL): | 11.632 | Half-life (T1/2): | 0.821 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.168 |
| Drug-inuced Liver Injury (DILI): | 0.675 | AMES Toxicity: | 0.067 |
| Rat Oral Acute Toxicity: | 0.05 | Maximum Recommended Daily Dose: | 0.525 |
| Skin Sensitization: | 0.868 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.76 |
| Respiratory Toxicity: | 0.169 |
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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 | ||
 |
D04AIT |  |
0.351 | ||||
|
D0K8KX |  |
0.342 | ||||
|
D02UFG |  |
0.323 | ||||
|
D07MGA |  |
0.305 | ||||
|
D07EXH |  |
0.296 | ||||
|
D0M8RC |  |
0.294 | ||||
|
D04XEG |  |
0.289 | ||||
|
D04PHC |  |
0.266 | ||||
|
D0I8FI |  |
0.265 | ||||
|
D02FCQ |  |
0.264 | ||||