NPs Basic Information
|
Name |
Guignardic acid
|
| Molecular Formula | C14H14O5 | |
| IUPAC Name* |
(2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylic acid
|
|
| SMILES |
CC(C)[C@@]1(O/C(=C\C2=CC=CC=C2)/C(=O)O1)C(=O)O
|
|
| InChI |
InChI=1S/C14H14O5/c1-9(2)14(13(16)17)18-11(12(15)19-14)8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)/b11-8-/t14-/m0/s1
|
|
| InChIKey |
UDHDTCIFHXXHPE-MSKHEQNASA-N
|
|
| Synonyms |
Guignardic acid; CHEMBL3754111; (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylic acid
|
|
| CAS | NA | |
| PubChem CID | 11268495 | |
| ChEMBL ID | CHEMBL3754111 |
*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: | 262.26 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.669 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.092 | MDCK Permeability: | 0.00003540 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.752 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.118 | Plasma Protein Binding (PPB): | 94.11% |
| Volume Distribution (VD): | 0.35 | Fu: | 6.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.271 | CYP1A2-substrate: | 0.106 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.468 |
| CYP2C9-inhibitor: | 0.206 | CYP2C9-substrate: | 0.038 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.078 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.252 |
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ADMET: Excretion
| Clearance (CL): | 2.091 | Half-life (T1/2): | 0.247 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.871 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.91 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.005 |
| Skin Sensitization: | 0.819 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.893 | Eye Irritation: | 0.883 |
| Respiratory Toxicity: | 0.066 |
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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 |  |
0.783 | D01ZJK |  |
0.383 | ||
| ENC004674 |  |
0.696 | D03KOZ |  |
0.341 | ||
| ENC003616 |  |
0.458 | D0S7VO |  |
0.325 | ||
| ENC001091 |  |
0.383 | D0W9WF |  |
0.313 | ||
| ENC001443 |  |
0.343 | D0L1WV |  |
0.312 | ||
| ENC000012 |  |
0.339 | D08EOD |  |
0.310 | ||
| ENC002585 |  |
0.337 | D0R1CR |  |
0.308 | ||
| ENC000637 |  |
0.333 | D0A1PX |  |
0.308 | ||
| ENC000888 |  |
0.333 | D06IXT |  |
0.307 | ||
| ENC000214 |  |
0.333 | D03XYW |  |
0.304 | ||