NPs Basic Information
|
Name |
(7S,11S)-7,12-epoxysydonic acid
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
4-[(2S,6S)-2,6-dimethyloxepan-2-yl]-3-hydroxybenzoic acid
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|
| SMILES |
C[C@H]1CCC[C@@](OC1)(C)C2=C(C=C(C=C2)C(=O)O)O
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|
| InChI |
InChI=1S/C15H20O4/c1-10-4-3-7-15(2,19-9-10)12-6-5-11(14(17)18)8-13(12)16/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,17,18)/t10-,15-/m0/s1
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|
| InChIKey |
ZOBROXLCZDPOMC-BONVTDFDSA-N
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|
| Synonyms |
(7S,11S)-7,12-epoxysydonic acid
|
|
| CAS | NA | |
| PubChem CID | 146684346 | |
| 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: | 264.32 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.849 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.881 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.098 | Plasma Protein Binding (PPB): | 68.49% |
| Volume Distribution (VD): | 0.358 | Fu: | 36.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.638 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.112 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.058 | CYP3A4-substrate: | 0.103 |
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ADMET: Excretion
| Clearance (CL): | 8.216 | Half-life (T1/2): | 0.83 |
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ADMET: Toxicity
| hERG Blockers: | 0.079 | Human Hepatotoxicity (H-HT): | 0.483 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.137 | Maximum Recommended Daily Dose: | 0.117 |
| Skin Sensitization: | 0.638 | Carcinogencity: | 0.278 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.714 |
| Respiratory Toxicity: | 0.602 |
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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 | ||
| ENC004192 |  |
1.000 | D0P6VV |  |
0.288 | ||
| ENC002187 |  |
0.609 | D0C4YC |  |
0.286 | ||
| ENC002280 |  |
0.609 | D01WJL |  |
0.286 | ||
| ENC004191 |  |
0.585 | D03XES |  |
0.278 | ||
| ENC004190 |  |
0.585 | D0N0RU |  |
0.271 | ||
| ENC004186 |  |
0.556 | D0D0GV |  |
0.268 | ||
| ENC003405 |  |
0.556 | D0W6DG |  |
0.264 | ||
| ENC004187 |  |
0.556 | D0S2JI |  |
0.261 | ||
| ENC003790 |  |
0.522 | D01CKY |  |
0.260 | ||
| ENC004350 |  |
0.424 | D0T3HY |  |
0.259 | ||