NPs Basic Information
|
Name |
Endostemonine I
|
| Molecular Formula | C14H21NO4 | |
| IUPAC Name* |
7-(4-methyl-1H-pyrrole-2-carbonyl)oxyoctanoicacid
|
|
| SMILES |
Cc1c[nH]c(C(=O)OC(C)CCCCCC(=O)O)c1
|
|
| InChI |
InChI=1S/C14H21NO4/c1-10-8-12(15-9-10)14(18)19-11(2)6-4-3-5-7-13(16)17/h8-9,11,15H,3-7H2,1-2H3,(H,16,17)/t11-/m1/s1
|
|
| InChIKey |
IHFBOQVNHKTHOW-LLVKDONJSA-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: | 267.32 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.556 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.918 | MDCK Permeability: | 0.00002230 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.73 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.189 | Plasma Protein Binding (PPB): | 91.57% |
| Volume Distribution (VD): | 0.21 | Fu: | 6.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.219 | CYP1A2-substrate: | 0.311 |
| CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.981 |
| CYP2D6-inhibitor: | 0.069 | CYP2D6-substrate: | 0.406 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.07 |
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ADMET: Excretion
| Clearance (CL): | 7.923 | Half-life (T1/2): | 0.902 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.288 |
| Drug-inuced Liver Injury (DILI): | 0.405 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.28 |
| Skin Sensitization: | 0.191 | Carcinogencity: | 0.095 |
| Eye Corrosion: | 0.337 | Eye Irritation: | 0.869 |
| Respiratory Toxicity: | 0.059 |
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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 | ||
| ENC005081 |  |
0.849 | D0E4WR |  |
0.338 | ||
| ENC005086 |  |
0.723 | D0FD0H |  |
0.333 | ||
| ENC005084 |  |
0.672 | D0G2KD |  |
0.281 | ||
| ENC005077 |  |
0.643 | D0Z5BC |  |
0.275 | ||
| ENC005080 |  |
0.606 | D0J7TM |  |
0.261 | ||
| ENC005082 |  |
0.587 | D05PHH |  |
0.261 | ||
| ENC005079 |  |
0.548 | D0I4DQ |  |
0.260 | ||
| ENC005078 |  |
0.385 | D03LGG |  |
0.256 | ||
| ENC005083 |  |
0.361 | D0U5CE |  |
0.256 | ||
| ENC002685 |  |
0.357 | D0E7PQ |  |
0.247 | ||