NPs Basic Information
|
Name |
Variecolorin O
|
| Molecular Formula | C19H21N3O3 | |
| IUPAC Name* |
(6Z)-3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
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|
| SMILES |
CC1(C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1)O
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|
| InChI |
InChI=1S/C19H21N3O3/c1-5-18(2,3)15-12(11-8-6-7-9-13(11)20-15)10-14-16(23)22-19(4,25)17(24)21-14/h5-10,20,25H,1H2,2-4H3,(H,21,24)(H,22,23)/b14-10-
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|
| InChIKey |
KXDOFLWMYBNRGX-UVTDQMKNSA-N
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|
| Synonyms |
Variecolorin O
|
|
| CAS | NA | |
| PubChem CID | 49831794 | |
| 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: | 339.4 | ALogp: | 2.6 |
| HBD: | 4 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.511 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.802 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.791 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.957 | Plasma Protein Binding (PPB): | 91.80% |
| Volume Distribution (VD): | 0.754 | Fu: | 3.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.191 | CYP1A2-substrate: | 0.712 |
| CYP2C19-inhibitor: | 0.449 | CYP2C19-substrate: | 0.787 |
| CYP2C9-inhibitor: | 0.183 | CYP2C9-substrate: | 0.879 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.243 |
| CYP3A4-inhibitor: | 0.701 | CYP3A4-substrate: | 0.915 |
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ADMET: Excretion
| Clearance (CL): | 1.893 | Half-life (T1/2): | 0.701 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.18 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.889 | Maximum Recommended Daily Dose: | 0.054 |
| Skin Sensitization: | 0.155 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.974 |
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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 | ||
| ENC002459 |  |
0.805 | D01PZD |  |
0.308 | ||
| ENC001957 |  |
0.718 | D0W7WC |  |
0.281 | ||
| ENC005569 |  |
0.718 | D0Y7RW |  |
0.264 | ||
| ENC002895 |  |
0.691 | D08UMH |  |
0.258 | ||
| ENC002714 |  |
0.663 | D07RGW |  |
0.244 | ||
| ENC004441 |  |
0.648 | D0E3SH |  |
0.243 | ||
| ENC004440 |  |
0.648 | D09NIA |  |
0.243 | ||
| ENC004926 |  |
0.644 | D0E4DW |  |
0.242 | ||
| ENC004927 |  |
0.629 | D0Z9NZ |  |
0.242 | ||
| ENC002715 |  |
0.622 | D0U5RT |  |
0.242 | ||