NPs Basic Information
|
Name |
variecolorin G
|
| Molecular Formula | C24H29N3O2 | |
| IUPAC Name* |
(3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
|
|
| SMILES |
C[C@H]1C(=O)N/C(=C\C2=C(NC3=C(C=CC=C23)CC=C(C)C)C(C)(C)C=C)/C(=O)N1
|
|
| InChI |
InChI=1S/C24H29N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,13,15,27H,1,12H2,2-6H3,(H,25,29)(H,26,28)/b19-13-/t15-/m0/s1
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| InChIKey |
CVRBXJYAJQNPNW-CCNLRRDASA-N
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|
| Synonyms |
variecolorin G; CHEMBL251051
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|
| CAS | NA | |
| PubChem CID | 23655738 | |
| ChEMBL ID | CHEMBL251051 |
*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: | 5.3 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.51 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.108 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.706 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.942 |
| 30% Bioavailability (F30%): | 0.052 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.026 | Plasma Protein Binding (PPB): | 99.41% |
| Volume Distribution (VD): | 0.222 | Fu: | 1.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.487 | CYP1A2-substrate: | 0.818 |
| CYP2C19-inhibitor: | 0.772 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.897 | CYP2C9-substrate: | 0.814 |
| CYP2D6-inhibitor: | 0.891 | CYP2D6-substrate: | 0.487 |
| CYP3A4-inhibitor: | 0.837 | CYP3A4-substrate: | 0.77 |
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ADMET: Excretion
| Clearance (CL): | 3.186 | Half-life (T1/2): | 0.602 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.843 |
| Drug-inuced Liver Injury (DILI): | 0.983 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.76 | Maximum Recommended Daily Dose: | 0.057 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.981 |
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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 | ||
| ENC006144 |  |
0.756 | D0W7WC |  |
0.227 | ||
| ENC002630 |  |
0.756 | D01PZD |  |
0.226 | ||
| ENC004230 |  |
0.723 | D0R0MW |  |
0.223 | ||
| ENC004457 |  |
0.693 | D0N1WU |  |
0.221 | ||
| ENC002716 |  |
0.691 | D0O6KE |  |
0.220 | ||
| ENC002069 |  |
0.663 | D0Q0PR |  |
0.215 | ||
| ENC005569 |  |
0.648 | D0WN0U |  |
0.207 | ||
| ENC001957 |  |
0.648 | D01AYJ |  |
0.205 | ||
| ENC003865 |  |
0.552 | D0JO3U |  |
0.197 | ||
| ENC002895 |  |
0.542 | D0A3ZU |  |
0.196 | ||