NPs Basic Information
|
Name |
Globosporin A
|
| Molecular Formula | C9H14O3 | |
| IUPAC Name* |
4-hydroxy-3-(1-methoxypropyl)cyclopent-2-en-1-one
|
|
| SMILES |
CCC(OC)C1=CC(=O)CC1O
|
|
| InChI |
InChI=1S/C9H14O3/c1-3-9(12-2)7-4-6(10)5-8(7)11/h4,8-9,11H,3,5H2,1-2H3/t8-,9-/m0/s1
|
|
| InChIKey |
FQVITMRTSQFFFM-IUCAKERBSA-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: | 170.21 | ALogp: | 0.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.689 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.471 | MDCK Permeability: | 0.00003240 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.065 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.569 | Plasma Protein Binding (PPB): | 28.99% |
| Volume Distribution (VD): | 1.206 | Fu: | 82.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.228 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.738 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.166 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.276 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.321 |
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ADMET: Excretion
| Clearance (CL): | 9.169 | Half-life (T1/2): | 0.905 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.109 |
| Drug-inuced Liver Injury (DILI): | 0.431 | AMES Toxicity: | 0.146 |
| Rat Oral Acute Toxicity: | 0.331 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.762 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.875 | Eye Irritation: | 0.944 |
| Respiratory Toxicity: | 0.745 |
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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 | ||
 |
D0CT4D |  |
0.200 | ||||
|
D0R2KF |  |
0.186 | ||||
|
D0Q4XQ |  |
0.184 | ||||
|
D0C1SF |  |
0.183 | ||||
|
D0ZK8H |  |
0.182 | ||||
|
D06WTZ |  |
0.179 | ||||
|
D05OQJ |  |
0.179 | ||||
|
D06HLY |  |
0.175 | ||||
|
D0L1WV |  |
0.174 | ||||
|
D0Z4BV |  |
0.173 | ||||