NPs Basic Information
|
Name |
Endostemonine F
|
| Molecular Formula | C12H17NO5 | |
| IUPAC Name* |
3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoicacid
|
|
| SMILES |
Cc1c[nH]c(C(=O)OC(C)CC(O)CC(=O)O)c1
|
|
| InChI |
InChI=1S/C12H17NO5/c1-7-3-10(13-6-7)12(17)18-8(2)4-9(14)5-11(15)16/h3,6,8-9,13-14H,4-5H2,1-2H3,(H,15,16)/t8-,9-/m1/s1
|
|
| InChIKey |
NAWMSFXAOXUHSC-RKDXNWHRSA-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: | 255.27 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.669 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.15 | MDCK Permeability: | 0.00011717 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.969 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.567 | Plasma Protein Binding (PPB): | 36.66% |
| Volume Distribution (VD): | 0.189 | Fu: | 50.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.063 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.968 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.206 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.115 |
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ADMET: Excretion
| Clearance (CL): | 11.377 | Half-life (T1/2): | 0.907 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.293 |
| Drug-inuced Liver Injury (DILI): | 0.368 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.732 |
| Skin Sensitization: | 0.119 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.228 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.107 |
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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 | ||
| ENC005077 |  |
0.760 | D02RQU |  |
0.277 | ||
| ENC005083 |  |
0.649 | D00WUF |  |
0.267 | ||
| ENC005081 |  |
0.649 | D0RA5Q |  |
0.244 | ||
| ENC005085 |  |
0.587 | D0HD9K |  |
0.242 | ||
| ENC005078 |  |
0.458 | D01MML |  |
0.239 | ||
| ENC005080 |  |
0.457 | D0JE2E |  |
0.236 | ||
| ENC005086 |  |
0.421 | D08GHB |  |
0.236 | ||
| ENC005079 |  |
0.394 | D03KIA |  |
0.234 | ||
| ENC005084 |  |
0.361 | D07SJT |  |
0.229 | ||
| ENC002155 |  |
0.324 | D0I5HV |  |
0.222 | ||