NPs Basic Information
|
Name |
(+)-colletotryptin E
|
| Molecular Formula | C20H20N2O2 | |
| IUPAC Name* |
(2S)-2-[3-(2-hydroxyethyl)-1H-indol-2-yl]-2-(1H-indol-3-yl)ethanol
|
|
| SMILES |
C1=CC=C2C(=C1)C(=CN2)[C@H](CO)C3=C(C4=CC=CC=C4N3)CCO
|
|
| InChI |
InChI=1S/C20H20N2O2/c23-10-9-15-13-5-2-4-8-19(13)22-20(15)17(12-24)16-11-21-18-7-3-1-6-14(16)18/h1-8,11,17,21-24H,9-10,12H2/t17-/m0/s1
|
|
| InChIKey |
UDUVRUFZHKUTQX-KRWDZBQOSA-N
|
|
| Synonyms |
(+)-colletotryptin E
|
|
| CAS | NA | |
| PubChem CID | 156582375 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 320.4 | ALogp: | 2.8 |
| HBD: | 4 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.447 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.014 | MDCK Permeability: | 0.00000597 |
| Pgp-inhibitor: | 0.222 | Pgp-substrate: | 0.43 |
| Human Intestinal Absorption (HIA): | 0.317 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.824 | Plasma Protein Binding (PPB): | 90.27% |
| Volume Distribution (VD): | 0.931 | Fu: | 5.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.934 | CYP1A2-substrate: | 0.95 |
| CYP2C19-inhibitor: | 0.871 | CYP2C19-substrate: | 0.258 |
| CYP2C9-inhibitor: | 0.647 | CYP2C9-substrate: | 0.949 |
| CYP2D6-inhibitor: | 0.817 | CYP2D6-substrate: | 0.75 |
| CYP3A4-inhibitor: | 0.87 | CYP3A4-substrate: | 0.819 |
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ADMET: Excretion
| Clearance (CL): | 7.297 | Half-life (T1/2): | 0.853 |
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ADMET: Toxicity
| hERG Blockers: | 0.09 | Human Hepatotoxicity (H-HT): | 0.661 |
| Drug-inuced Liver Injury (DILI): | 0.817 | AMES Toxicity: | 0.11 |
| Rat Oral Acute Toxicity: | 0.934 | Maximum Recommended Daily Dose: | 0.987 |
| Skin Sensitization: | 0.415 | Carcinogencity: | 0.153 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.087 |
| Respiratory Toxicity: | 0.974 |
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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 | ||
| ENC004356 |  |
1.000 | D0W9LX |  |
0.362 | ||
| ENC004352 |  |
0.813 | D0BV3J |  |
0.352 | ||
| ENC004353 |  |
0.813 | D0QV5T |  |
0.340 | ||
| ENC004355 |  |
0.663 | D04VKS |  |
0.330 | ||
| ENC004354 |  |
0.663 | D0E3SH |  |
0.330 | ||
| ENC004358 |  |
0.469 | D02TJS |  |
0.330 | ||
| ENC006143 |  |
0.469 | D0E3OF |  |
0.324 | ||
| ENC002156 |  |
0.467 | D05EJG |  |
0.302 | ||
| ENC003208 |  |
0.404 | D0B1FE |  |
0.300 | ||
| ENC000363 |  |
0.400 | D02DMQ |  |
0.298 | ||