NPs Basic Information
|
Name |
Colletotryptin B
|
| Molecular Formula | C21H22N2O3 | |
| IUPAC Name* |
(2S,3S)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol
|
|
| SMILES |
C1=CC=C2C(=C1)C(=CN2)[C@@H](C3=C(C4=CC=CC=C4N3)CCO)[C@@H](CO)O
|
|
| InChI |
InChI=1S/C21H22N2O3/c24-10-9-15-13-5-2-4-8-18(13)23-21(15)20(19(26)12-25)16-11-22-17-7-3-1-6-14(16)17/h1-8,11,19-20,22-26H,9-10,12H2/t19-,20-/m1/s1
|
|
| InChIKey |
GTKKLIYNQCXJMH-WOJBJXKFSA-N
|
|
| Synonyms |
Colletotryptin B
|
|
| CAS | NA | |
| PubChem CID | 156582371 | |
| 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: | 350.4 | ALogp: | 2.2 |
| HBD: | 5 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.369 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.032 | MDCK Permeability: | 0.00000524 |
| Pgp-inhibitor: | 0.052 | Pgp-substrate: | 0.095 |
| Human Intestinal Absorption (HIA): | 0.807 | 20% Bioavailability (F20%): | 0.971 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.611 | Plasma Protein Binding (PPB): | 89.65% |
| Volume Distribution (VD): | 0.981 | Fu: | 6.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.873 | CYP1A2-substrate: | 0.831 |
| CYP2C19-inhibitor: | 0.396 | CYP2C19-substrate: | 0.165 |
| CYP2C9-inhibitor: | 0.326 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.465 | CYP2D6-substrate: | 0.552 |
| CYP3A4-inhibitor: | 0.799 | CYP3A4-substrate: | 0.62 |
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ADMET: Excretion
| Clearance (CL): | 7.077 | Half-life (T1/2): | 0.708 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.269 |
| Drug-inuced Liver Injury (DILI): | 0.523 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.61 | Maximum Recommended Daily Dose: | 0.585 |
| Skin Sensitization: | 0.514 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.063 |
| Respiratory Toxicity: | 0.972 |
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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 | ||
 |
D0W9LX |  |
0.358 | ||||
|
D0BV3J |  |
0.349 | ||||
|
D04VKS |  |
0.317 | ||||
|
D0E3SH |  |
0.316 | ||||
|
D02TJS |  |
0.315 | ||||
|
D0QV5T |  |
0.311 | ||||
|
D0E3OF |  |
0.296 | ||||
|
D02DMQ |  |
0.286 | ||||
|
D05EJG |  |
0.286 | ||||
|
D0B1FE |  |
0.284 | ||||