NPs Basic Information
|
Name |
Solitumine A
|
| Molecular Formula | C20H27N3O4 | |
| IUPAC Name* |
(2S)-2-amino-5-[[(2S,3R)-2-(2-methylbut-3-en-2-yl)-4-oxo-2,3-dihydro-1H-quinolin-3-yl]methylamino]-5-oxopentanoic acid
|
|
| SMILES |
CC(C)(C=C)[C@@H]1[C@H](C(=O)C2=CC=CC=C2N1)CNC(=O)CC[C@@H](C(=O)O)N
|
|
| InChI |
InChI=1S/C20H27N3O4/c1-4-20(2,3)18-13(11-22-16(24)10-9-14(21)19(26)27)17(25)12-7-5-6-8-15(12)23-18/h4-8,13-14,18,23H,1,9-11,21H2,2-3H3,(H,22,24)(H,26,27)/t13-,14-,18-/m0/s1
|
|
| InChIKey |
XWENKFHGXXDYEW-DEYYWGMASA-N
|
|
| Synonyms |
Solitumine A; CHEMBL4476071
|
|
| CAS | NA | |
| PubChem CID | 155537754 | |
| ChEMBL ID | CHEMBL4476071 |
*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: | 373.4 | ALogp: | 0.0 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 122.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.712 | MDCK Permeability: | 0.00006120 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.772 | Plasma Protein Binding (PPB): | 68.69% |
| Volume Distribution (VD): | 0.276 | Fu: | 46.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.041 |
| CYP2C19-inhibitor: | 0.094 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.261 | CYP2C9-substrate: | 0.145 |
| CYP2D6-inhibitor: | 0.088 | CYP2D6-substrate: | 0.252 |
| CYP3A4-inhibitor: | 0.19 | CYP3A4-substrate: | 0.137 |
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ADMET: Excretion
| Clearance (CL): | 2.749 | Half-life (T1/2): | 0.668 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.231 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.156 | Carcinogencity: | 0.221 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.632 |
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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 | ||
| ENC004235 |  |
0.570 | D05EJG |  |
0.292 | ||
| ENC004237 |  |
0.537 | D0YA9Z |  |
0.278 | ||
| ENC004232 |  |
0.516 | D0R1CR |  |
0.277 | ||
| ENC004239 |  |
0.480 | D0Z5EM |  |
0.275 | ||
| ENC004234 |  |
0.426 | D0R1BD |  |
0.271 | ||
| ENC003916 |  |
0.341 | D0RA5Q |  |
0.269 | ||
| ENC004927 |  |
0.316 | D09CPR |  |
0.264 | ||
| ENC004263 |  |
0.304 | D0PW7C |  |
0.264 | ||
| ENC000140 |  |
0.292 | D0E9WL |  |
0.264 | ||
| ENC006042 |  |
0.288 | D02HFD |  |
0.263 | ||