NPs Basic Information
|
Name |
Isovariecolorin I
|
| Molecular Formula | C25H31N3O3 | |
| IUPAC Name* |
(6Z)-3-methoxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
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| SMILES |
CC(=CCC1=CC2=C(C=C1)C(=C(N2)C(C)(C)C=C)/C=C\3/C(=O)NC(C(=O)N3)(C)OC)C
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| InChI |
InChI=1S/C25H31N3O3/c1-8-24(4,5)21-18(14-20-22(29)28-25(6,31-7)23(30)27-20)17-12-11-16(10-9-15(2)3)13-19(17)26-21/h8-9,11-14,26H,1,10H2,2-7H3,(H,27,30)(H,28,29)/b20-14-
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| InChIKey |
AVNKXDAAVWJWLH-ZHZULCJRSA-N
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| Synonyms |
Isovariecolorin I
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| CAS | NA | |
| PubChem CID | 139590420 | |
| 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: | 421.5 | ALogp: | 5.0 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.074 | 20% Bioavailability (F20%): | 0.87 |
| 30% Bioavailability (F30%): | 0.142 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.321 | Plasma Protein Binding (PPB): | 96.56% |
| Volume Distribution (VD): | 0.943 | Fu: | 1.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.734 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.903 | CYP2C19-substrate: | 0.816 |
| CYP2C9-inhibitor: | 0.771 | CYP2C9-substrate: | 0.864 |
| CYP2D6-inhibitor: | 0.474 | CYP2D6-substrate: | 0.653 |
| CYP3A4-inhibitor: | 0.9 | CYP3A4-substrate: | 0.917 |
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ADMET: Excretion
| Clearance (CL): | 3.169 | Half-life (T1/2): | 0.464 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.412 |
| Drug-inuced Liver Injury (DILI): | 0.962 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.881 | Maximum Recommended Daily Dose: | 0.268 |
| Skin Sensitization: | 0.16 | Carcinogencity: | 0.343 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.971 |
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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 |  |
0.734 | D0Q0PR |  |
0.238 | ||
| ENC002459 |  |
0.685 | D0O6KE |  |
0.230 | ||
| ENC002630 |  |
0.663 | D0W7WC |  |
0.227 | ||
| ENC002447 |  |
0.630 | D0R0MW |  |
0.224 | ||
| ENC002460 |  |
0.552 | D01PZD |  |
0.216 | ||
| ENC002717 |  |
0.551 | D0F4ZY |  |
0.211 | ||
| ENC004457 |  |
0.504 | D04UTT |  |
0.209 | ||
| ENC002068 |  |
0.495 | D06XZW |  |
0.206 | ||
| ENC005569 |  |
0.471 | D01XNB |  |
0.198 | ||
| ENC001957 |  |
0.471 | D0JO3U |  |
0.198 | ||