NPs Basic Information
|
Name |
Pretrichodermamide G
|
| Molecular Formula | C20H22N2O9S2 | |
| IUPAC Name* |
3,6,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-4-ene-11,16-dione
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| SMILES |
COc1ccc(C2SSC34CC5(O)C=CC(O)C(O)C5ON3C(=O)C2NC4=O)c(O)c1OC
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| InChI |
InChI=1S/C20H22N2O9S2/c1-29-10-4-3-8(12(24)14(10)30-2)15-11-17(26)22-20(33-32-15,18(27)21-11)7-19(28)6-5-9(23)13(25)16(19)31-22/h3-6,9,11,13,15-16,23-25,28H,7H2,1-2H3,(H,21,27)/t9-,11-,13-,15+,16+,19-,20-/m1/s1
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| InChIKey |
DMZZAWPFZREPRZ-WKCQQSJXSA-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: | 498.54 | ALogp: | -0.4 |
| HBD: | 5 | HBA: | 11 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 158.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 33 | QED Weighted: | 0.283 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.839 | MDCK Permeability: | 0.00000549 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.283 |
| Human Intestinal Absorption (HIA): | 0.885 | 20% Bioavailability (F20%): | 0.819 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.329 | Plasma Protein Binding (PPB): | 78.73% |
| Volume Distribution (VD): | 0.548 | Fu: | 14.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.645 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.825 |
| CYP2C9-inhibitor: | 0.064 | CYP2C9-substrate: | 0.755 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.186 |
| CYP3A4-inhibitor: | 0.367 | CYP3A4-substrate: | 0.499 |
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ADMET: Excretion
| Clearance (CL): | 4.092 | Half-life (T1/2): | 0.237 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.191 |
| Rat Oral Acute Toxicity: | 0.811 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.024 | Carcinogencity: | 0.891 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.603 |
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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 | ||
| ENC003659 |  |
0.802 | D01XWG |  |
0.260 | ||
| ENC003545 |  |
0.480 | D0L1JW |  |
0.257 | ||
| ENC004276 |  |
0.475 | D07VLY |  |
0.255 | ||
| ENC003540 |  |
0.457 | D0C9XJ |  |
0.255 | ||
| ENC003544 |  |
0.457 | D03DIG |  |
0.252 | ||
| ENC003738 |  |
0.430 | D06GCK |  |
0.250 | ||
| ENC004280 |  |
0.419 | D04TDQ |  |
0.239 | ||
| ENC004279 |  |
0.419 | D01XDL |  |
0.235 | ||
| ENC004278 |  |
0.419 | D0D4HN |  |
0.231 | ||
| ENC004281 |  |
0.419 | D06TQZ |  |
0.229 | ||