NPs Basic Information
|
Name |
guignardianone G
|
| Molecular Formula | C18H22O6 | |
| IUPAC Name* |
3-hydroxybutan-2-yl4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
|
|
| SMILES |
CC(O)C(C)OC(=O)C1(C(C)C)OC(=O)C(=Cc2ccccc2)O1
|
|
| InChI |
InChI=1S/C18H22O6/c1-11(2)18(17(21)22-13(4)12(3)19)23-15(16(20)24-18)10-14-8-6-5-7-9-14/h5-13,19H,1-4H3/b15-10-/t12-,13+,18-/m0/s1
|
|
| InChIKey |
FZDYDRCCPGQMTO-LSGMUICRSA-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: | 334.37 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.658 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.801 | MDCK Permeability: | 0.00002990 |
| Pgp-inhibitor: | 0.984 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.322 | Plasma Protein Binding (PPB): | 92.28% |
| Volume Distribution (VD): | 1.735 | Fu: | 4.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.257 | CYP1A2-substrate: | 0.254 |
| CYP2C19-inhibitor: | 0.384 | CYP2C19-substrate: | 0.794 |
| CYP2C9-inhibitor: | 0.438 | CYP2C9-substrate: | 0.07 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.418 | CYP3A4-substrate: | 0.546 |
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ADMET: Excretion
| Clearance (CL): | 6.3 | Half-life (T1/2): | 0.494 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.497 |
| Drug-inuced Liver Injury (DILI): | 0.96 | AMES Toxicity: | 0.034 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.626 | Carcinogencity: | 0.531 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.019 |
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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 | ||
| ENC003270 |  |
0.739 | D01ZJK |  |
0.297 | ||
| ENC002130 |  |
0.696 | D06IXT |  |
0.291 | ||
| ENC003616 |  |
0.426 | D03KOZ |  |
0.281 | ||
| ENC006094 |  |
0.369 | D0L1WV |  |
0.281 | ||
| ENC002126 |  |
0.311 | D0RA5Q |  |
0.278 | ||
| ENC002586 |  |
0.303 | D00BLL |  |
0.278 | ||
| ENC000888 |  |
0.302 | D03QJL |  |
0.276 | ||
| ENC001091 |  |
0.297 | D0D4YZ |  |
0.273 | ||
| ENC003076 |  |
0.296 | D0LG8E |  |
0.273 | ||
| ENC000637 |  |
0.295 | D00HHS |  |
0.273 | ||