NPs Basic Information
|
Name |
Solitumidine B
|
| Molecular Formula | C20H26N2O4 | |
| IUPAC Name* |
(2S)-2-hydroxy-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)O
|
|
| InChI |
InChI=1S/C20H26N2O4/c1-4-20(2,3)18-14(13-7-5-6-8-15(13)22-18)11-12-21-17(24)10-9-16(23)19(25)26/h4-8,16,22-23H,1,9-12H2,2-3H3,(H,21,24)(H,25,26)/t16-/m0/s1
|
|
| InChIKey |
NXGGEMBPIKZQNL-INIZCTEOSA-N
|
|
| Synonyms |
Solitumidine B; CHEMBL4465990
|
|
| CAS | NA | |
| PubChem CID | 155531693 | |
| ChEMBL ID | CHEMBL4465990 |
*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: | 358.4 | ALogp: | 2.8 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.517 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.177 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.044 | Pgp-substrate: | 0.663 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.898 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.842 | Plasma Protein Binding (PPB): | 84.60% |
| Volume Distribution (VD): | 1.308 | Fu: | 21.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.25 |
| CYP2C19-inhibitor: | 0.116 | CYP2C19-substrate: | 0.16 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.887 |
| CYP2D6-inhibitor: | 0.294 | CYP2D6-substrate: | 0.654 |
| CYP3A4-inhibitor: | 0.512 | CYP3A4-substrate: | 0.272 |
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ADMET: Excretion
| Clearance (CL): | 4.514 | Half-life (T1/2): | 0.923 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.196 |
| Drug-inuced Liver Injury (DILI): | 0.127 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.836 | Maximum Recommended Daily Dose: | 0.46 |
| Skin Sensitization: | 0.264 | Carcinogencity: | 0.111 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.953 |
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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 | ||
| ENC004232 |  |
0.844 | D0E3SH |  |
0.327 | ||
| ENC004237 |  |
0.655 | D05EJG |  |
0.299 | ||
| ENC004235 |  |
0.469 | D0RA5Q |  |
0.275 | ||
| ENC002214 |  |
0.456 | D00WCX |  |
0.273 | ||
| ENC004239 |  |
0.431 | D0H5MB |  |
0.271 | ||
| ENC002631 |  |
0.427 | D07SJT |  |
0.267 | ||
| ENC004236 |  |
0.426 | D0AN7B |  |
0.266 | ||
| ENC002899 |  |
0.424 | D0J7TM |  |
0.262 | ||
| ENC004927 |  |
0.423 | D0BV3J |  |
0.259 | ||
| ENC004439 |  |
0.404 | D00DZN |  |
0.256 | ||