NPs Basic Information
|
Name |
(7R,11S)-7,12-epoxysydonic acid
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
4-[(2R,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-ZUZCIYMTSA-N
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|
| Synonyms |
(7R,11S)-7,12-epoxysydonic acid
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|
| CAS | NA | |
| PubChem CID | 146684345 | |
| 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: | -4.882 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.112 | Plasma Protein Binding (PPB): | 87.13% |
| Volume Distribution (VD): | 0.274 | Fu: | 15.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.745 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.213 | CYP2C9-substrate: | 0.125 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.109 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.088 |
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ADMET: Excretion
| Clearance (CL): | 2.411 | Half-life (T1/2): | 0.859 |
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ADMET: Toxicity
| hERG Blockers: | 0.08 | Human Hepatotoxicity (H-HT): | 0.36 |
| Drug-inuced Liver Injury (DILI): | 0.952 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.432 | Carcinogencity: | 0.159 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.917 |
| Respiratory Toxicity: | 0.142 |
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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 | ||
 |
D0P6VV |  |
0.288 | ||||
|
D0C4YC |  |
0.286 | ||||
|
D01WJL |  |
0.286 | ||||
|
D03XES |  |
0.278 | ||||
|
D0N0RU |  |
0.271 | ||||
|
D0D0GV |  |
0.268 | ||||
|
D0W6DG |  |
0.264 | ||||
|
D0S2JI |  |
0.261 | ||||
|
D01CKY |  |
0.260 | ||||
|
D0T3HY |  |
0.259 | ||||