NPs Basic Information
|
Name |
Solitumidine A
|
| Molecular Formula | C20H27N3O3 | |
| IUPAC Name* |
(2S)-2-amino-5-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid
|
|
| SMILES |
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CCNC(=O)CC[C@@H](C(=O)O)N
|
|
| InChI |
InChI=1S/C20H27N3O3/c1-4-20(2,3)18-14(13-7-5-6-8-16(13)23-18)11-12-22-17(24)10-9-15(21)19(25)26/h4-8,15,23H,1,9-12,21H2,2-3H3,(H,22,24)(H,25,26)/t15-/m0/s1
|
|
| InChIKey |
VDQLSHBTEUIHBU-HNNXBMFYSA-N
|
|
| Synonyms |
Solitumidine A; CHEMBL4462389
|
|
| CAS | NA | |
| PubChem CID | 155529073 | |
| ChEMBL ID | CHEMBL4462389 |
*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: | 357.4 | ALogp: | 0.3 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.517 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.335 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.043 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.702 | Plasma Protein Binding (PPB): | 71.02% |
| Volume Distribution (VD): | 0.516 | Fu: | 43.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.084 |
| CYP2C19-inhibitor: | 0.063 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.636 |
| CYP2D6-inhibitor: | 0.114 | CYP2D6-substrate: | 0.445 |
| CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.108 |
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ADMET: Excretion
| Clearance (CL): | 3.108 | Half-life (T1/2): | 0.802 |
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ADMET: Toxicity
| hERG Blockers: | 0.053 | Human Hepatotoxicity (H-HT): | 0.136 |
| Drug-inuced Liver Injury (DILI): | 0.028 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.563 | Maximum Recommended Daily Dose: | 0.094 |
| Skin Sensitization: | 0.132 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.923 |
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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 | ||
| ENC004234 |  |
0.844 | D05EJG |  |
0.361 | ||
| ENC004237 |  |
0.778 | D0E3SH |  |
0.327 | ||
| ENC004235 |  |
0.565 | D0R1CR |  |
0.284 | ||
| ENC004239 |  |
0.521 | D0RA5Q |  |
0.275 | ||
| ENC004236 |  |
0.516 | D00WCX |  |
0.273 | ||
| ENC002214 |  |
0.456 | D0H5MB |  |
0.271 | ||
| ENC002899 |  |
0.439 | D0BV3J |  |
0.269 | ||
| ENC002631 |  |
0.427 | D02HFD |  |
0.268 | ||
| ENC004927 |  |
0.423 | D0AN7B |  |
0.266 | ||
| ENC004933 |  |
0.398 | D00ENY |  |
0.263 | ||