NPs Basic Information
|
Name |
Colletotryptin D
|
| Molecular Formula | C23H25N3O3 | |
| IUPAC Name* |
N-[2-[2-[(1S,2S)-2,3-dihydroxy-1-(1H-indol-3-yl)propyl]-1H-indol-3-yl]ethyl]acetamide
|
|
| SMILES |
CC(=O)NCCC1=C(NC2=CC=CC=C21)[C@H](C3=CNC4=CC=CC=C43)[C@@H](CO)O
|
|
| InChI |
InChI=1S/C23H25N3O3/c1-14(28)24-11-10-17-15-6-3-5-9-20(15)26-23(17)22(21(29)13-27)18-12-25-19-8-4-2-7-16(18)19/h2-9,12,21-22,25-27,29H,10-11,13H2,1H3,(H,24,28)/t21-,22-/m1/s1
|
|
| InChIKey |
GIAOZMRLBHEIPI-FGZHOGPDSA-N
|
|
| Synonyms |
Colletotryptin D
|
|
| CAS | NA | |
| PubChem CID | 156582373 | |
| 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: | 391.5 | ALogp: | 2.2 |
| HBD: | 5 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.333 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.197 | MDCK Permeability: | 0.00000431 |
| Pgp-inhibitor: | 0.675 | Pgp-substrate: | 0.982 |
| Human Intestinal Absorption (HIA): | 0.811 | 20% Bioavailability (F20%): | 0.949 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.798 | Plasma Protein Binding (PPB): | 78.11% |
| Volume Distribution (VD): | 1.107 | Fu: | 11.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.778 | CYP1A2-substrate: | 0.693 |
| CYP2C19-inhibitor: | 0.5 | CYP2C19-substrate: | 0.302 |
| CYP2C9-inhibitor: | 0.293 | CYP2C9-substrate: | 0.889 |
| CYP2D6-inhibitor: | 0.674 | CYP2D6-substrate: | 0.602 |
| CYP3A4-inhibitor: | 0.88 | CYP3A4-substrate: | 0.521 |
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ADMET: Excretion
| Clearance (CL): | 5.3 | Half-life (T1/2): | 0.806 |
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ADMET: Toxicity
| hERG Blockers: | 0.129 | Human Hepatotoxicity (H-HT): | 0.408 |
| Drug-inuced Liver Injury (DILI): | 0.674 | AMES Toxicity: | 0.222 |
| Rat Oral Acute Toxicity: | 0.379 | Maximum Recommended Daily Dose: | 0.855 |
| Skin Sensitization: | 0.152 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.874 |
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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 | ||
| ENC004354 |  |
0.824 | D0BV3J |  |
0.379 | ||
| ENC004352 |  |
0.795 | D0E3SH |  |
0.374 | ||
| ENC004353 |  |
0.795 | D0W9LX |  |
0.368 | ||
| ENC004357 |  |
0.663 | D0E3OF |  |
0.333 | ||
| ENC004356 |  |
0.663 | D0AN7B |  |
0.323 | ||
| ENC004358 |  |
0.453 | D0J2KV |  |
0.314 | ||
| ENC006143 |  |
0.453 | D0QV5T |  |
0.312 | ||
| ENC002156 |  |
0.451 | D04VKS |  |
0.307 | ||
| ENC000694 |  |
0.432 | D0H5MB |  |
0.306 | ||
| ENC005018 |  |
0.432 | D02TJS |  |
0.305 | ||