NPs Basic Information
|
Name |
(7R,10S)-7,10-epoxysydonic acid
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
3-hydroxy-4-[(2R,5S)-2-methyl-5-propan-2-yloxolan-2-yl]benzoic acid
|
|
| SMILES |
CC(C)[C@@H]1CC[C@](O1)(C)C2=C(C=C(C=C2)C(=O)O)O
|
|
| InChI |
InChI=1S/C15H20O4/c1-9(2)13-6-7-15(3,19-13)11-5-4-10(14(17)18)8-12(11)16/h4-5,8-9,13,16H,6-7H2,1-3H3,(H,17,18)/t13-,15+/m0/s1
|
|
| InChIKey |
NRHOCPZCIVKZEG-DZGCQCFKSA-N
|
|
| Synonyms |
(7R,10S)-7,10-epoxysydonic acid
|
|
| CAS | NA | |
| PubChem CID | 146684343 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 2.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.868 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.816 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.012 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.116 | Plasma Protein Binding (PPB): | 88.18% |
| Volume Distribution (VD): | 0.26 | Fu: | 11.03% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.75 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.197 | CYP2C9-substrate: | 0.25 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.234 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.181 | Half-life (T1/2): | 0.837 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.378 |
| Drug-inuced Liver Injury (DILI): | 0.934 | AMES Toxicity: | 0.076 |
| Rat Oral Acute Toxicity: | 0.146 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.165 | Carcinogencity: | 0.085 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.795 |
| Respiratory Toxicity: | 0.418 |
——————————————————————————————————————————
*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 | ||
 |
D06GIP |  |
0.290 | ||||
|
D0C4YC |  |
0.290 | ||||
|
D01WJL |  |
0.290 | ||||
|
D0N0RU |  |
0.287 | ||||
|
D01CKY |  |
0.277 | ||||
|
D07HBX |  |
0.258 | ||||
|
D08HVR |  |
0.257 | ||||
|
D0W6DG |  |
0.253 | ||||
|
D0BA6T |  |
0.250 | ||||
|
D0I3RO |  |
0.250 | ||||