NPs Basic Information
|
Name |
Endostemonine H
|
| Molecular Formula | C13H19NO4 | |
| IUPAC Name* |
7-(1H-pyrrole-2-carbonyloxy)octanoicacid
|
|
| SMILES |
CC(CCCCCC(=O)O)OC(=O)c1ccc[nH]1
|
|
| InChI |
InChI=1S/C13H19NO4/c1-10(6-3-2-4-8-12(15)16)18-13(17)11-7-5-9-14-11/h5,7,9-10,14H,2-4,6,8H2,1H3,(H,15,16)/t10-/m1/s1
|
|
| InChIKey |
LIIBXBBVDHJOGW-SNVBAGLBSA-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: | 253.3 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.55 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.286 | MDCK Permeability: | 0.00002410 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.932 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.469 | Plasma Protein Binding (PPB): | 90.14% |
| Volume Distribution (VD): | 0.224 | Fu: | 6.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.105 | CYP1A2-substrate: | 0.107 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.982 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.253 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.055 |
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ADMET: Excretion
| Clearance (CL): | 7.674 | Half-life (T1/2): | 0.904 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.125 |
| Drug-inuced Liver Injury (DILI): | 0.32 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.08 |
| Skin Sensitization: | 0.228 | Carcinogencity: | 0.099 |
| Eye Corrosion: | 0.602 | Eye Irritation: | 0.953 |
| Respiratory Toxicity: | 0.205 |
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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 | ||
| ENC005079 |  |
0.843 | D0E4WR |  |
0.349 | ||
| ENC005085 |  |
0.672 | D0FD0H |  |
0.345 | ||
| ENC005078 |  |
0.630 | D0E7PQ |  |
0.300 | ||
| ENC005086 |  |
0.594 | D0J7TM |  |
0.290 | ||
| ENC005083 |  |
0.574 | D0G2KD |  |
0.287 | ||
| ENC005081 |  |
0.548 | D0Z5BC |  |
0.284 | ||
| ENC005080 |  |
0.486 | D05PHH |  |
0.281 | ||
| ENC005077 |  |
0.385 | D0I4DQ |  |
0.266 | ||
| ENC005082 |  |
0.361 | D0P1RL |  |
0.260 | ||
| ENC001913 |  |
0.360 | D06CVT |  |
0.260 | ||