NPs Basic Information
|
Name |
Colletotryptin C
|
| Molecular Formula | C23H24N2O4 | |
| IUPAC Name* |
2-[2-[(1S,2S)-2,3-dihydroxy-1-(1H-indol-3-yl)propyl]-1H-indol-3-yl]ethyl acetate
|
|
| SMILES |
CC(=O)OCCC1=C(NC2=CC=CC=C21)[C@H](C3=CNC4=CC=CC=C43)[C@@H](CO)O
|
|
| InChI |
InChI=1S/C23H24N2O4/c1-14(27)29-11-10-17-15-6-3-5-9-20(15)25-23(17)22(21(28)13-26)18-12-24-19-8-4-2-7-16(18)19/h2-9,12,21-22,24-26,28H,10-11,13H2,1H3/t21-,22-/m1/s1
|
|
| InChIKey |
HRUPSNYJPLOIJN-FGZHOGPDSA-N
|
|
| Synonyms |
Colletotryptin C
|
|
| CAS | NA | |
| PubChem CID | 156582372 | |
| 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: | 392.4 | ALogp: | 2.8 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.357 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.064 | MDCK Permeability: | 0.00000804 |
| Pgp-inhibitor: | 0.222 | Pgp-substrate: | 0.496 |
| Human Intestinal Absorption (HIA): | 0.526 | 20% Bioavailability (F20%): | 0.937 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.789 | Plasma Protein Binding (PPB): | 84.06% |
| Volume Distribution (VD): | 0.855 | Fu: | 10.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.939 | CYP1A2-substrate: | 0.545 |
| CYP2C19-inhibitor: | 0.876 | CYP2C19-substrate: | 0.113 |
| CYP2C9-inhibitor: | 0.788 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.848 | CYP2D6-substrate: | 0.451 |
| CYP3A4-inhibitor: | 0.898 | CYP3A4-substrate: | 0.634 |
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ADMET: Excretion
| Clearance (CL): | 4.671 | Half-life (T1/2): | 0.729 |
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ADMET: Toxicity
| hERG Blockers: | 0.139 | Human Hepatotoxicity (H-HT): | 0.219 |
| Drug-inuced Liver Injury (DILI): | 0.731 | AMES Toxicity: | 0.128 |
| Rat Oral Acute Toxicity: | 0.384 | Maximum Recommended Daily Dose: | 0.736 |
| Skin Sensitization: | 0.321 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.037 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC004355 |  |
0.824 | D0BV3J |  |
0.368 | ||
| ENC004352 |  |
0.795 | D0W9LX |  |
0.368 | ||
| ENC004353 |  |
0.795 | D0E3SH |  |
0.339 | ||
| ENC004357 |  |
0.663 | D0E3OF |  |
0.333 | ||
| ENC004356 |  |
0.663 | D0QV5T |  |
0.312 | ||
| ENC004358 |  |
0.510 | D04VKS |  |
0.307 | ||
| ENC006143 |  |
0.510 | D0H5MB |  |
0.306 | ||
| ENC002156 |  |
0.451 | D02TJS |  |
0.305 | ||
| ENC003208 |  |
0.450 | D0J2KV |  |
0.303 | ||
| ENC001109 |  |
0.366 | D05EJG |  |
0.302 | ||