NPs Basic Information
|
Name |
Rubrumazine B
|
| Molecular Formula | C24H31N3O4 | |
| IUPAC Name* |
3-[[7-(2,3-dihydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione
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| SMILES |
CC1C(=O)NC(=CC2=C(NC3=C(C=CC=C23)CC(C(C)(C)O)O)C(C)(C)C=C)C(=O)N1
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| InChI |
InChI=1S/C24H31N3O4/c1-7-23(3,4)20-16(12-17-22(30)25-13(2)21(29)26-17)15-10-8-9-14(19(15)27-20)11-18(28)24(5,6)31/h7-10,12-13,18,27-28,31H,1,11H2,2-6H3,(H,25,30)(H,26,29)
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| InChIKey |
BGZGVRPXCLBHLM-UHFFFAOYSA-N
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| Synonyms |
Rubrumazine B; 1667747-16-1
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|
| CAS | NA | |
| PubChem CID | 155487751 | |
| 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: | 425.5 | ALogp: | 2.9 |
| HBD: | 5 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 114.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.361 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.354 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.824 | Pgp-substrate: | 0.414 |
| Human Intestinal Absorption (HIA): | 0.318 | 20% Bioavailability (F20%): | 0.957 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.078 | Plasma Protein Binding (PPB): | 97.26% |
| Volume Distribution (VD): | 0.334 | Fu: | 2.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.54 |
| CYP2C19-inhibitor: | 0.1 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.376 | CYP2C9-substrate: | 0.651 |
| CYP2D6-inhibitor: | 0.349 | CYP2D6-substrate: | 0.273 |
| CYP3A4-inhibitor: | 0.599 | CYP3A4-substrate: | 0.817 |
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ADMET: Excretion
| Clearance (CL): | 3.864 | Half-life (T1/2): | 0.723 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.266 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.863 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.067 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.983 |
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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 |  |
0.723 | D0W7WC |  |
0.248 | ||
| ENC002716 |  |
0.680 | D03GCJ |  |
0.226 | ||
| ENC005569 |  |
0.620 | D01PZD |  |
0.218 | ||
| ENC001957 |  |
0.620 | D0N1WU |  |
0.214 | ||
| ENC002630 |  |
0.573 | D0O6KE |  |
0.213 | ||
| ENC006144 |  |
0.573 | D01AYJ |  |
0.208 | ||
| ENC002895 |  |
0.535 | D0R0MW |  |
0.207 | ||
| ENC004457 |  |
0.522 | D0Z1WA |  |
0.207 | ||
| ENC004926 |  |
0.505 | D00IUG |  |
0.205 | ||
| ENC004927 |  |
0.495 | D00NJL |  |
0.205 | ||