NPs Basic Information
|
Name |
1,2-Dihydrophenopyrrozin
|
| Molecular Formula | C13H13NO3 | |
| IUPAC Name* |
2-hydroxy-1-(4-hydroxyphenyl)-5,6,7,8-tetrahydropyrrolizin-3-one
|
|
| SMILES |
O=C1C(O)=C(c2ccc(O)cc2)C2CCCN12
|
|
| InChI |
InChI=1S/C13H13NO3/c15-9-5-3-8(4-6-9)11-10-2-1-7-14(10)13(17)12(11)16/h3-6,10,15-16H,1-2,7H2/t10-/m0/s1
|
|
| InChIKey |
KFPFLSSRTQAZQF-JTQLQIEISA-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: | 231.25 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.779 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.856 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.972 |
| 30% Bioavailability (F30%): | 0.904 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.064 | Plasma Protein Binding (PPB): | 94.26% |
| Volume Distribution (VD): | 0.658 | Fu: | 4.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.869 | CYP1A2-substrate: | 0.128 |
| CYP2C19-inhibitor: | 0.179 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.533 | CYP2C9-substrate: | 0.806 |
| CYP2D6-inhibitor: | 0.635 | CYP2D6-substrate: | 0.737 |
| CYP3A4-inhibitor: | 0.438 | CYP3A4-substrate: | 0.195 |
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ADMET: Excretion
| Clearance (CL): | 8.337 | Half-life (T1/2): | 0.848 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.132 |
| Drug-inuced Liver Injury (DILI): | 0.691 | AMES Toxicity: | 0.79 |
| Rat Oral Acute Toxicity: | 0.212 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.573 | Carcinogencity: | 0.891 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.379 |
| Respiratory Toxicity: | 0.24 |
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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 | ||
| ENC005322 |  |
0.649 | D03UOT |  |
0.346 | ||
| ENC005206 |  |
0.478 | D0R6BI |  |
0.305 | ||
| ENC005092 |  |
0.478 | D0S2BV |  |
0.304 | ||
| ENC005408 |  |
0.478 | D0H6QU |  |
0.296 | ||
| ENC000867 |  |
0.478 | D0U5QK |  |
0.279 | ||
| ENC002747 |  |
0.459 | D01CRB |  |
0.277 | ||
| ENC004695 |  |
0.389 | D0X9ZC |  |
0.275 | ||
| ENC004694 |  |
0.389 | D0I0DL |  |
0.272 | ||
| ENC002980 |  |
0.389 | D0B3QM |  |
0.269 | ||
| ENC003135 |  |
0.360 | D01XBA |  |
0.267 | ||