NPs Basic Information
|
Name |
(R)-10-(3-succinimidyl)-TMC-256A1
|
| Molecular Formula | C19H15NO7 | |
| IUPAC Name* |
(3R)-3-(4,5-dihydroxy-6-methoxy-2-methyl-8-oxobenzo[g]chromen-10-yl)pyrrolidine-2,5-dione
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|
| SMILES |
CC1=CC(=C2C(=C3C(=CC(=O)C=C3OC)C(=C2O1)[C@H]4CC(=O)NC4=O)O)O
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| InChI |
InChI=1S/C19H15NO7/c1-7-3-11(22)16-17(24)15-9(4-8(21)5-12(15)26-2)14(18(16)27-7)10-6-13(23)20-19(10)25/h3-5,10,22,24H,6H2,1-2H3,(H,20,23,25)/t10-/m1/s1
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|
| InChIKey |
ZVZWZNGQYMVVRW-SNVBAGLBSA-N
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|
| Synonyms |
(R)-10-(3-succinimidyl)-TMC-256A1
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|
| CAS | NA | |
| PubChem CID | 139588439 | |
| 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: | 369.3 | ALogp: | -1.0 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 122.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.468 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.309 | MDCK Permeability: | 0.00000500 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.233 | 20% Bioavailability (F20%): | 0.071 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 87.58% |
| Volume Distribution (VD): | 0.784 | Fu: | 16.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.681 | CYP1A2-substrate: | 0.951 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.345 | CYP2C9-substrate: | 0.802 |
| CYP2D6-inhibitor: | 0.359 | CYP2D6-substrate: | 0.242 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.073 |
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ADMET: Excretion
| Clearance (CL): | 5.876 | Half-life (T1/2): | 0.695 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.271 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.445 |
| Rat Oral Acute Toxicity: | 0.124 | Maximum Recommended Daily Dose: | 0.518 |
| Skin Sensitization: | 0.122 | Carcinogencity: | 0.073 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.145 |
| Respiratory Toxicity: | 0.274 |
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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 | ||
| ENC003504 |  |
0.518 | D06GCK |  |
0.312 | ||
| ENC002134 |  |
0.411 | D07MGA |  |
0.298 | ||
| ENC001770 |  |
0.404 | D0G4KG |  |
0.283 | ||
| ENC001631 |  |
0.396 | D0FA2O |  |
0.274 | ||
| ENC002516 |  |
0.394 | D0K8KX |  |
0.264 | ||
| ENC003509 |  |
0.394 | D01XWG |  |
0.246 | ||
| ENC005649 |  |
0.394 | D04AIT |  |
0.245 | ||
| ENC005647 |  |
0.379 | D0C9XJ |  |
0.241 | ||
| ENC000962 |  |
0.375 | D07VLY |  |
0.241 | ||
| ENC002811 |  |
0.374 | D0O6KE |  |
0.239 | ||