NPs Basic Information
|
Name |
Aspilactonol G
|
| Molecular Formula | C9H14O4 | |
| IUPAC Name* |
(2R)-2-[(1R)-1-hydroxyethyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one
|
|
| SMILES |
C[C@@H](CC1=C[C@@H](OC1=O)[C@@H](C)O)O
|
|
| InChI |
InChI=1S/C9H14O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3/t5-,6+,8+/m0/s1
|
|
| InChIKey |
JAAFNWYGLROOGI-SHYZEUOFSA-N
|
|
| Synonyms |
Aspilactonol G; ZINC31159048
|
|
| CAS | NA | |
| PubChem CID | 38351290 | |
| 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: | 186.2 | ALogp: | 0.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.063 | MDCK Permeability: | 0.00002060 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.131 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.607 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.096 | Plasma Protein Binding (PPB): | 54.92% |
| Volume Distribution (VD): | 2.75 | Fu: | 49.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.221 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.176 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.355 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.163 |
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ADMET: Excretion
| Clearance (CL): | 7.881 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.245 | Maximum Recommended Daily Dose: | 0.697 |
| Skin Sensitization: | 0.237 | Carcinogencity: | 0.593 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.147 |
| Respiratory Toxicity: | 0.036 |
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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 | ||
| ENC002367 |  |
0.581 | D07AHW |  |
0.250 | ||
| ENC005106 |  |
0.545 | D0V5IW |  |
0.214 | ||
| ENC001016 |  |
0.349 | D0R2KF |  |
0.214 | ||
| ENC002813 |  |
0.333 | D0R1QE |  |
0.213 | ||
| ENC002326 |  |
0.310 | D0I8FI |  |
0.213 | ||
| ENC003800 |  |
0.306 | D02UFG |  |
0.213 | ||
| ENC004973 |  |
0.304 | D0Z1WA |  |
0.197 | ||
| ENC002163 |  |
0.300 | D08HUC |  |
0.197 | ||
| ENC005105 |  |
0.294 | D0Q9YT |  |
0.194 | ||
| ENC002190 |  |
0.290 | D00NPP |  |
0.190 | ||