NPs Basic Information
|
Name |
cyclo (D-Pro-L-Trp)
|
| Molecular Formula | C16H17N3O2 | |
| IUPAC Name* |
3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12
|
|
| InChI |
InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1
|
|
| InChIKey |
RYFZBPVMVYTEKZ-KBPBESRZSA-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: | 283.33 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.88 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.631 | MDCK Permeability: | 0.00000959 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.637 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.668 | Plasma Protein Binding (PPB): | 51.39% |
| Volume Distribution (VD): | 0.742 | Fu: | 38.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.075 | CYP1A2-substrate: | 0.479 |
| CYP2C19-inhibitor: | 0.556 | CYP2C19-substrate: | 0.18 |
| CYP2C9-inhibitor: | 0.191 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.694 |
| CYP3A4-inhibitor: | 0.566 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 5.954 | Half-life (T1/2): | 0.795 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.796 |
| Drug-inuced Liver Injury (DILI): | 0.202 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.779 | Maximum Recommended Daily Dose: | 0.815 |
| Skin Sensitization: | 0.377 | Carcinogencity: | 0.162 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
| ENC004608 |  |
1.000 | D02DMQ |  |
0.390 | ||
| ENC004606 |  |
0.773 | D09ZIO |  |
0.384 | ||
| ENC004605 |  |
0.773 | D05EJG |  |
0.373 | ||
| ENC004646 |  |
0.773 | D0K0KH |  |
0.341 | ||
| ENC004609 |  |
0.649 | D00YLW |  |
0.337 | ||
| ENC002940 |  |
0.574 | D0U7GK |  |
0.310 | ||
| ENC004647 |  |
0.560 | D04ACW |  |
0.310 | ||
| ENC004267 |  |
0.515 | D05EPM |  |
0.304 | ||
| ENC003272 |  |
0.510 | D0NG7O |  |
0.301 | ||
| ENC004645 |  |
0.509 | D08VRO |  |
0.297 | ||