NPs Basic Information
|
Name |
Guignardianone C
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
methyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
|
|
| SMILES |
CC(C)[C@@]1(O/C(=C\C2=CC=CC=C2)/C(=O)O1)C(=O)OC
|
|
| InChI |
InChI=1S/C15H16O5/c1-10(2)15(14(17)18-3)19-12(13(16)20-15)9-11-7-5-4-6-8-11/h4-10H,1-3H3/b12-9-/t15-/m0/s1
|
|
| InChIKey |
WOLRXTMBZKSHDQ-LMRWQKIVSA-N
|
|
| Synonyms |
Guignardianone C
|
|
| CAS | NA | |
| PubChem CID | 102435405 | |
| 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: | 276.28 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.627 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.486 | MDCK Permeability: | 0.00004160 |
| Pgp-inhibitor: | 0.443 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.85 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.237 | Plasma Protein Binding (PPB): | 94.38% |
| Volume Distribution (VD): | 1.355 | Fu: | 5.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.479 |
| CYP2C19-inhibitor: | 0.734 | CYP2C19-substrate: | 0.828 |
| CYP2C9-inhibitor: | 0.6 | CYP2C9-substrate: | 0.016 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.09 |
| CYP3A4-inhibitor: | 0.264 | CYP3A4-substrate: | 0.559 |
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ADMET: Excretion
| Clearance (CL): | 8.488 | Half-life (T1/2): | 0.136 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.923 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.933 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.771 | Carcinogencity: | 0.354 |
| Eye Corrosion: | 0.234 | Eye Irritation: | 0.641 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC002130 |  |
0.783 | D0L1WV |  |
0.333 | ||
| ENC004674 |  |
0.739 | D01ZJK |  |
0.323 | ||
| ENC003616 |  |
0.531 | D06IXT |  |
0.312 | ||
| ENC002586 |  |
0.352 | D08CCE |  |
0.307 | ||
| ENC000174 |  |
0.339 | D03KOZ |  |
0.299 | ||
| ENC000637 |  |
0.338 | D0B7OD |  |
0.297 | ||
| ENC000214 |  |
0.338 | D08EOD |  |
0.297 | ||
| ENC003342 |  |
0.337 | D07RGW |  |
0.286 | ||
| ENC001616 |  |
0.333 | D05OFX |  |
0.280 | ||
| ENC002585 |  |
0.326 | D0S7VO |  |
0.280 | ||