NPs Basic Information
|
Name |
Solitumidine C
|
| Molecular Formula | C20H27N3O4 | |
| IUPAC Name* |
(2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid
|
|
| SMILES |
CC(C)(C=C)[C@@]1(C2=CC=CC=C2NC1=O)CCNC(=O)CC[C@@H](C(=O)O)N
|
|
| InChI |
InChI=1S/C20H27N3O4/c1-4-19(2,3)20(13-7-5-6-8-15(13)23-18(20)27)11-12-22-16(24)10-9-14(21)17(25)26/h4-8,14H,1,9-12,21H2,2-3H3,(H,22,24)(H,23,27)(H,25,26)/t14-,20+/m0/s1
|
|
| InChIKey |
VYFMZWTUDHSVAL-VBKZILBWSA-N
|
|
| Synonyms |
Solitumidine C; CHEMBL4474865
|
|
| CAS | NA | |
| PubChem CID | 155537444 | |
| ChEMBL ID | CHEMBL4474865 |
*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: | -1.0 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 122.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.495 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.553 | MDCK Permeability: | 0.00003980 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.399 | Plasma Protein Binding (PPB): | 57.74% |
| Volume Distribution (VD): | 0.299 | Fu: | 61.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.155 |
| CYP2C9-inhibitor: | 0.086 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.073 | CYP3A4-substrate: | 0.242 |
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ADMET: Excretion
| Clearance (CL): | 2.831 | Half-life (T1/2): | 0.838 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.02 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.305 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.041 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.123 |
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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 | ||
| ENC004236 |  |
0.570 | D05EJG |  |
0.292 | ||
| ENC004232 |  |
0.565 | D0R1CR |  |
0.277 | ||
| ENC004237 |  |
0.537 | D02HFD |  |
0.276 | ||
| ENC004239 |  |
0.526 | D0RA5Q |  |
0.269 | ||
| ENC004234 |  |
0.469 | D0J7TM |  |
0.268 | ||
| ENC004263 |  |
0.417 | D0YA9Z |  |
0.266 | ||
| ENC004262 |  |
0.383 | D0K4CQ |  |
0.266 | ||
| ENC003916 |  |
0.341 | D04VEJ |  |
0.262 | ||
| ENC004927 |  |
0.304 | D0R1BD |  |
0.259 | ||
| ENC003221 |  |
0.303 | D00ENY |  |
0.256 | ||