NPs Basic Information
|
Name |
Colletoindole A
|
| Molecular Formula | C20H18N2O2 | |
| IUPAC Name* |
2-(1H-indol-3-yl)ethyl2-(1H-indol-3-yl)acetate
|
|
| SMILES |
O=C(Cc1c[nH]c2ccccc12)OCCc1c[nH]c2ccccc12
|
|
| InChI |
InChI=1S/C20H18N2O2/c23-20(11-15-13-22-19-8-4-2-6-17(15)19)24-10-9-14-12-21-18-7-3-1-5-16(14)18/h1-8,12-13,21-22H,9-11H2
|
|
| InChIKey |
QQJHMUZTCXCFCF-UHFFFAOYSA-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: | 318.38 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.528 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.89 | MDCK Permeability: | 0.00001680 |
| Pgp-inhibitor: | 0.436 | Pgp-substrate: | 0.032 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.289 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.568 | Plasma Protein Binding (PPB): | 97.20% |
| Volume Distribution (VD): | 1.185 | Fu: | 2.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.989 | CYP1A2-substrate: | 0.301 |
| CYP2C19-inhibitor: | 0.98 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.927 | CYP2C9-substrate: | 0.969 |
| CYP2D6-inhibitor: | 0.875 | CYP2D6-substrate: | 0.886 |
| CYP3A4-inhibitor: | 0.95 | CYP3A4-substrate: | 0.236 |
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ADMET: Excretion
| Clearance (CL): | 9.109 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.123 | Human Hepatotoxicity (H-HT): | 0.279 |
| Drug-inuced Liver Injury (DILI): | 0.932 | AMES Toxicity: | 0.478 |
| Rat Oral Acute Toxicity: | 0.326 | Maximum Recommended Daily Dose: | 0.869 |
| Skin Sensitization: | 0.913 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.218 |
| Respiratory Toxicity: | 0.187 |
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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 | ||
| ENC004358 |  |
1.000 | D0BV3J |  |
0.504 | ||
| ENC002156 |  |
0.766 | D05EJG |  |
0.361 | ||
| ENC003208 |  |
0.705 | D0G1VX |  |
0.341 | ||
| ENC004354 |  |
0.510 | D0W9LX |  |
0.336 | ||
| ENC004356 |  |
0.469 | D02DMQ |  |
0.330 | ||
| ENC004357 |  |
0.469 | D0M9DC |  |
0.324 | ||
| ENC004355 |  |
0.453 | D0T8VY |  |
0.324 | ||
| ENC004353 |  |
0.446 | D0E3OF |  |
0.320 | ||
| ENC004352 |  |
0.446 | D04VKS |  |
0.316 | ||
| ENC004531 |  |
0.440 | D09VXM |  |
0.314 | ||