NPs Basic Information
|
Name |
Variecolorin N
|
| Molecular Formula | C24H29N3O4 | |
| IUPAC Name* |
(3Z,6S)-3-[[7-[[3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione
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| SMILES |
C[C@H]1C(=O)N/C(=C\C2=C(NC3=C(C=CC=C23)CC4C(O4)(C)CO)C(C)(C)C=C)/C(=O)N1
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| InChI |
InChI=1S/C24H29N3O4/c1-6-23(3,4)20-16(11-17-22(30)25-13(2)21(29)26-17)15-9-7-8-14(19(15)27-20)10-18-24(5,12-28)31-18/h6-9,11,13,18,27-28H,1,10,12H2,2-5H3,(H,25,30)(H,26,29)/b17-11-/t13-,18?,24?/m0/s1
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| InChIKey |
QZTAZBGMDKXBOT-GQTPQIANSA-N
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| Synonyms |
Variecolorin N
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|
| CAS | NA | |
| PubChem CID | 49831793 | |
| 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: | 423.5 | ALogp: | 2.8 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.325 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.137 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0.902 | Pgp-substrate: | 0.036 |
| Human Intestinal Absorption (HIA): | 0.224 | 20% Bioavailability (F20%): | 0.865 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.117 | Plasma Protein Binding (PPB): | 98.40% |
| Volume Distribution (VD): | 0.262 | Fu: | 1.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.099 | CYP1A2-substrate: | 0.767 |
| CYP2C19-inhibitor: | 0.15 | CYP2C19-substrate: | 0.078 |
| CYP2C9-inhibitor: | 0.428 | CYP2C9-substrate: | 0.237 |
| CYP2D6-inhibitor: | 0.328 | CYP2D6-substrate: | 0.379 |
| CYP3A4-inhibitor: | 0.844 | CYP3A4-substrate: | 0.856 |
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ADMET: Excretion
| Clearance (CL): | 4.52 | Half-life (T1/2): | 0.72 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.473 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.828 | Maximum Recommended Daily Dose: | 0.055 |
| Skin Sensitization: | 0.14 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| 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 | ||
| ENC002460 |  |
0.691 | D0N1WU |  |
0.241 | ||
| ENC004230 |  |
0.680 | D06XZW |  |
0.230 | ||
| ENC001957 |  |
0.606 | D0O6KE |  |
0.219 | ||
| ENC005569 |  |
0.606 | D01PZD |  |
0.214 | ||
| ENC006144 |  |
0.547 | D0R0MW |  |
0.213 | ||
| ENC002630 |  |
0.547 | D0W7WC |  |
0.207 | ||
| ENC002895 |  |
0.540 | D01AYJ |  |
0.205 | ||
| ENC004926 |  |
0.524 | D03GCJ |  |
0.202 | ||
| ENC004457 |  |
0.513 | D0V9WF |  |
0.200 | ||
| ENC002069 |  |
0.505 | D0QD1G |  |
0.199 | ||