NPs Basic Information
|
Name |
Endostemonine B
|
| Molecular Formula | C9H11NO4 | |
| IUPAC Name* |
3-(1H-pyrrole-2-carbonyloxy)butanoicacid
|
|
| SMILES |
CC(CC(=O)O)OC(=O)c1ccc[nH]1
|
|
| InChI |
InChI=1S/C9H11NO4/c1-6(5-8(11)12)14-9(13)7-3-2-4-10-7/h2-4,6,10H,5H2,1H3,(H,11,12)/t6-/m1/s1
|
|
| InChIKey |
OENOKPVPCXTKEN-ZCFIWIBFSA-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: | 197.19 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.334 | MDCK Permeability: | 0.00002900 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.858 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.741 | Plasma Protein Binding (PPB): | 35.18% |
| Volume Distribution (VD): | 0.179 | Fu: | 44.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.07 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.968 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.199 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.081 |
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ADMET: Excretion
| Clearance (CL): | 10.897 | Half-life (T1/2): | 0.905 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.127 |
| Drug-inuced Liver Injury (DILI): | 0.751 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.1 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.101 |
| Eye Corrosion: | 0.845 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.196 |
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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 | ||
| ENC005083 |  |
0.750 | D0GY5Z |  |
0.281 | ||
| ENC005079 |  |
0.708 | D02AQY |  |
0.267 | ||
| ENC005084 |  |
0.630 | D0A8CJ |  |
0.260 | ||
| ENC005077 |  |
0.592 | D01AJY |  |
0.246 | ||
| ENC000439 |  |
0.463 | D08MRN |  |
0.240 | ||
| ENC005082 |  |
0.458 | D0S7VO |  |
0.239 | ||
| ENC005081 |  |
0.424 | D07BPS |  |
0.239 | ||
| ENC005085 |  |
0.385 | D05EJG |  |
0.231 | ||
| ENC005080 |  |
0.373 | D0W9WF |  |
0.230 | ||
| ENC005086 |  |
0.342 | D0RA5Q |  |
0.228 | ||