NPs Basic Information
|
Name |
globosumin
|
| Molecular Formula | C22H27NO6 | |
| IUPAC Name* |
5-butan-2-yl-3-(8-ethyl-2,3,8-trimethyl-4,7-dioxochromen-6-yl)-3-hydroxypyrrolidine-2,4-dione
|
|
| SMILES |
CCC(C)C1NC(=O)C(O)(C2=Cc3c(oc(C)c(C)c3=O)C(C)(CC)C2=O)C1=O
|
|
| InChI |
InChI=1S/C22H27NO6/c1-7-10(3)15-18(26)22(28,20(27)23-15)14-9-13-16(24)11(4)12(5)29-19(13)21(6,8-2)17(14)25/h9-10,15,28H,7-8H2,1-6H3,(H,23,27)/t10-,15+,21-,22-/m0/s1
|
|
| InChIKey |
VBTZAIPQSNXYCM-RMTQZBLASA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 401.46 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.749 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.793 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.856 | Pgp-substrate: | 0.649 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.037 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.567 | Plasma Protein Binding (PPB): | 92.06% |
| Volume Distribution (VD): | 1.178 | Fu: | 8.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.874 |
| CYP2C19-inhibitor: | 0.234 | CYP2C19-substrate: | 0.903 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.029 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.091 |
| CYP3A4-inhibitor: | 0.789 | CYP3A4-substrate: | 0.929 |
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ADMET: Excretion
| Clearance (CL): | 1.316 | Half-life (T1/2): | 0.162 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.389 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.397 |
| Rat Oral Acute Toxicity: | 0.821 | Maximum Recommended Daily Dose: | 0.12 |
| Skin Sensitization: | 0.064 | Carcinogencity: | 0.466 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.558 |
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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 | ||
| ENC002295 |  |
0.424 | D0WY9N |  |
0.262 | ||
| ENC004534 |  |
0.299 | D0A4JK |  |
0.250 | ||
| ENC003970 |  |
0.265 | D0O6KE |  |
0.246 | ||
| ENC005100 |  |
0.265 | D0F0YZ |  |
0.229 | ||
| ENC002605 |  |
0.265 | D06XZW |  |
0.218 | ||
| ENC004055 |  |
0.262 | D02OZY |  |
0.217 | ||
| ENC004056 |  |
0.262 | D0R6BR |  |
0.216 | ||
| ENC002566 |  |
0.260 | D0E0WQ |  |
0.209 | ||
| ENC005343 |  |
0.259 | D05OQJ |  |
0.209 | ||
| ENC005443 |  |
0.259 | D0W0MF |  |
0.204 | ||