NPs Basic Information
|
Name |
3-dehydroxymethylbisdethio-3, 10a-bis (methylthio) gliotoxin
|
| Molecular Formula | C14H18N2O3S2 | |
| IUPAC Name* |
6-hydroxy-2-methyl-3,10a-bis(methylsulfanyl)-3,5a,6,10-tetrahydropyrazino[1,2-a]indole-1,4-dione
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|
| SMILES |
CSC1C(=O)N2C3C(=CC=CC3O)CC2(SC)C(=O)N1C
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|
| InChI |
InChI=1S/C14H18N2O3S2/c1-15-12(20-2)11(18)16-10-8(5-4-6-9(10)17)7-14(16,21-3)13(15)19/h4-6,9-10,12,17H,7H2,1-3H3/t9-,10-,12+,14+/m0/s1
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|
| InChIKey |
AHKQNTDHDXRTKQ-BQSGVUBFSA-N
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|
| Synonyms |
NA
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|
| 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: | 326.44 | ALogp: | 0.7 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.822 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.998 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.389 |
| Human Intestinal Absorption (HIA): | 0.306 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.154 | Plasma Protein Binding (PPB): | 49.70% |
| Volume Distribution (VD): | 0.73 | Fu: | 57.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.112 |
| CYP2C19-inhibitor: | 0.177 | CYP2C19-substrate: | 0.888 |
| CYP2C9-inhibitor: | 0.278 | CYP2C9-substrate: | 0.152 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.073 | CYP3A4-substrate: | 0.95 |
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ADMET: Excretion
| Clearance (CL): | 2.704 | Half-life (T1/2): | 0.391 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.183 |
| Drug-inuced Liver Injury (DILI): | 0.929 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.748 | Maximum Recommended Daily Dose: | 0.748 |
| Skin Sensitization: | 0.452 | Carcinogencity: | 0.789 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.543 |
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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 | ||
| ENC005509 |  |
1.000 | D08EOD |  |
0.225 | ||
| ENC000993 |  |
0.630 | D0W7RJ |  |
0.215 | ||
| ENC003617 |  |
0.500 | D0G6AB |  |
0.202 | ||
| ENC000134 |  |
0.438 | D06BYV |  |
0.200 | ||
| ENC003438 |  |
0.424 | D0K7LU |  |
0.191 | ||
| ENC003595 |  |
0.385 | D0U4VT |  |
0.188 | ||
| ENC003035 |  |
0.382 | D0Z8EX |  |
0.188 | ||
| ENC004752 |  |
0.343 | D07RGW |  |
0.188 | ||
| ENC005510 |  |
0.308 | D03DIG |  |
0.188 | ||
| ENC003549 |  |
0.293 | D0R2KF |  |
0.187 | ||