NPs Basic Information
|
Name |
Didehydrobisdethiobis(methylthio)gliotoxin
|
| Molecular Formula | C15H18N2O4S2 | |
| IUPAC Name* |
6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino[1,2-a]indole-1,4-dione
|
|
| SMILES |
CSC1(CO)C(=O)N2c3c(O)cccc3CC2(SC)C(=O)N1C
|
|
| InChI |
InChI=1S/C15H18N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,18-19H,7-8H2,1-3H3/t14?,15-/m1/s1
|
|
| InChIKey |
BUSZSWVUELPPBM-YSSOQSIOSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 354.45 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 81.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.851 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.677 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.075 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.96 | Plasma Protein Binding (PPB): | 65.31% |
| Volume Distribution (VD): | 0.798 | Fu: | 24.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.106 | CYP1A2-substrate: | 0.452 |
| CYP2C19-inhibitor: | 0.814 | CYP2C19-substrate: | 0.944 |
| CYP2C9-inhibitor: | 0.786 | CYP2C9-substrate: | 0.632 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.386 | CYP3A4-substrate: | 0.973 |
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ADMET: Excretion
| Clearance (CL): | 7.732 | Half-life (T1/2): | 0.448 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.099 |
| Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.332 | Maximum Recommended Daily Dose: | 0.004 |
| Skin Sensitization: | 0.297 | Carcinogencity: | 0.062 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.005 |
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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 | ||
| ENC000993 |  |
0.512 | D08EOD |  |
0.256 | ||
| ENC003439 |  |
0.432 | D08UMH |  |
0.233 | ||
| ENC004869 |  |
0.376 | D07RGW |  |
0.233 | ||
| ENC003035 |  |
0.364 | D08NQZ |  |
0.227 | ||
| ENC004868 |  |
0.326 | D0H6QU |  |
0.227 | ||
| ENC003549 |  |
0.325 | D0E3WQ |  |
0.225 | ||
| ENC006009 |  |
0.308 | D0O6GC |  |
0.216 | ||
| ENC005509 |  |
0.308 | D02NSF |  |
0.216 | ||
| ENC005614 |  |
0.304 | D05AFR |  |
0.213 | ||
| ENC005613 |  |
0.304 | D0J2NK |  |
0.213 | ||