NPs Basic Information
|
Name |
cyclo-(Pro-trans-4-OH-Pro)
|
| Molecular Formula | C10H14N2O3 | |
| IUPAC Name* |
5-hydroxy-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
|
|
| SMILES |
O=C1C2CC(O)CN2C(=O)C2CCCN12
|
|
| InChI |
InChI=1S/C10H14N2O3/c13-6-4-8-10(15)11-3-1-2-7(11)9(14)12(8)5-6/h6-8,13H,1-5H2/t6-,7+,8+/m1/s1
|
|
| InChIKey |
NUWIAVSANIAUAA-CSMHCCOUSA-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: | 210.23 | ALogp: | -1.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.583 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.162 | MDCK Permeability: | 0.00044505 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.77 | 20% Bioavailability (F20%): | 0.255 |
| 30% Bioavailability (F30%): | 0.268 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.199 | Plasma Protein Binding (PPB): | 8.77% |
| Volume Distribution (VD): | 0.696 | Fu: | 85.03% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.104 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.654 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.585 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.099 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.754 | Half-life (T1/2): | 0.679 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.967 |
| Drug-inuced Liver Injury (DILI): | 0.605 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.329 | Maximum Recommended Daily Dose: | 0.725 |
| Skin Sensitization: | 0.229 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.06 |
——————————————————————————————————————————
*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 | ||
| ENC005483 |  |
0.453 | D0L9ZR |  |
0.225 | ||
| ENC001820 |  |
0.415 | D0S8LV |  |
0.224 | ||
| ENC002258 |  |
0.415 | D04FVU |  |
0.216 | ||
| ENC004743 |  |
0.415 | D0M1VC |  |
0.212 | ||
| ENC005481 |  |
0.407 | D02IIW |  |
0.205 | ||
| ENC005480 |  |
0.397 | D06OSM |  |
0.204 | ||
| ENC005846 |  |
0.393 | D0Z4BV |  |
0.203 | ||
| ENC005972 |  |
0.393 | D00XHD |  |
0.202 | ||
| ENC001901 |  |
0.379 | D07GRH |  |
0.200 | ||
| ENC005409 |  |
0.379 | D0P0RX |  |
0.196 | ||