NPs Basic Information
|
Name |
diaportin
|
| Molecular Formula | C13H14O5 | |
| IUPAC Name* |
8-hydroxy-3-(2-hydroxypropyl)-6-methoxyisochromen-1-one
|
|
| SMILES |
COc1cc(O)c2c(=O)oc(CC(C)O)cc2c1
|
|
| InChI |
InChI=1S/C13H14O5/c1-7(14)3-10-5-8-4-9(17-2)6-11(15)12(8)13(16)18-10/h4-7,14-15H,3H2,1-2H3/t7-/m1/s1
|
|
| InChIKey |
ORLHWDAVUBPRKN-SSDOTTSWSA-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: | 250.25 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.87 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.882 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.915 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.991 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.196 | Plasma Protein Binding (PPB): | 83.57% |
| Volume Distribution (VD): | 0.866 | Fu: | 15.46% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.93 |
| CYP2C19-inhibitor: | 0.362 | CYP2C19-substrate: | 0.52 |
| CYP2C9-inhibitor: | 0.478 | CYP2C9-substrate: | 0.942 |
| CYP2D6-inhibitor: | 0.245 | CYP2D6-substrate: | 0.857 |
| CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.286 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.744 | Half-life (T1/2): | 0.592 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.512 |
| Drug-inuced Liver Injury (DILI): | 0.7 | AMES Toxicity: | 0.092 |
| Rat Oral Acute Toxicity: | 0.063 | Maximum Recommended Daily Dose: | 0.359 |
| Skin Sensitization: | 0.621 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.635 |
| Respiratory Toxicity: | 0.063 |
——————————————————————————————————————————
*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 | ||
| ENC001632 |  |
1.000 | D0DJ1B |  |
0.297 | ||
| ENC002072 |  |
0.772 | D06GCK |  |
0.283 | ||
| ENC001634 |  |
0.746 | D0Q1IT |  |
0.280 | ||
| ENC004556 |  |
0.727 | D0D1DI |  |
0.280 | ||
| ENC001569 |  |
0.727 | D04KJO |  |
0.280 | ||
| ENC002113 |  |
0.667 | D0T1LK |  |
0.272 | ||
| ENC005232 |  |
0.639 | D04UTT |  |
0.270 | ||
| ENC003380 |  |
0.625 | D07MGA |  |
0.264 | ||
| ENC003541 |  |
0.617 | D05CKR |  |
0.260 | ||
| ENC005162 |  |
0.613 | D04AIT |  |
0.259 | ||