NPs Basic Information
|
Name |
cyclo-(Ser-trans-4-OH-Pro)
|
| Molecular Formula | C9H14N2O4 | |
| IUPAC Name* |
7-hydroxy-3-(2-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
O=C1NC(CCO)C(=O)N2CC(O)CC12
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|
| InChI |
InChI=1S/C9H14N2O4/c12-2-1-6-9(15)11-4-5(13)3-7(11)8(14)10-6/h5-7,12-13H,1-4H2,(H,10,14)/t5?,6-,7-/m0/s1
|
|
| InChIKey |
XOFOZHGVMRUJLT-BYRXKDITSA-N
|
|
| Synonyms |
NA
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|
| 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: | 214.22 | ALogp: | -2.2 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.518 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.721 | MDCK Permeability: | 0.00141122 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.151 |
| Human Intestinal Absorption (HIA): | 0.892 | 20% Bioavailability (F20%): | 0.961 |
| 30% Bioavailability (F30%): | 0.938 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.17 | Plasma Protein Binding (PPB): | 7.89% |
| Volume Distribution (VD): | 0.612 | Fu: | 95.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.065 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.097 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.326 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.14 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.045 |
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ADMET: Excretion
| Clearance (CL): | 2.25 | Half-life (T1/2): | 0.697 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.798 |
| Drug-inuced Liver Injury (DILI): | 0.241 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.708 |
| Skin Sensitization: | 0.154 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.067 |
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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 | ||
| ENC005482 |  |
0.706 | D0CL9S |  |
0.261 | ||
| ENC005972 |  |
0.647 | D09PZO |  |
0.261 | ||
| ENC005846 |  |
0.647 | D0TS1Z |  |
0.261 | ||
| ENC005483 |  |
0.617 | D0R2KF |  |
0.243 | ||
| ENC005480 |  |
0.600 | D05RHI |  |
0.237 | ||
| ENC005976 |  |
0.545 | D0Z4BV |  |
0.228 | ||
| ENC005847 |  |
0.532 | D0Y7DP |  |
0.225 | ||
| ENC002030 |  |
0.532 | D0X5XU |  |
0.214 | ||
| ENC005970 |  |
0.415 | D0KR2J |  |
0.213 | ||
| ENC005485 |  |
0.407 | D01XYJ |  |
0.208 | ||