NPs Basic Information
|
Name |
7-epi-tessaric acid
|
| Molecular Formula | C15H20O3 | |
| IUPAC Name* |
2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)prop-2-enoicacid
|
|
| SMILES |
C=C(C(=O)O)C1CCC2=CC(=O)CC(C)C2(C)C1
|
|
| InChI |
InChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11-,15+/m0/s1
|
|
| InChIKey |
GAWKUNMREBFQOL-CCUNJIBTSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 248.32 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.757 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00003700 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.567 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.157 | Plasma Protein Binding (PPB): | 63.74% |
| Volume Distribution (VD): | 0.282 | Fu: | 31.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.291 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.258 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.502 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.273 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.225 |
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ADMET: Excretion
| Clearance (CL): | 6.371 | Half-life (T1/2): | 0.782 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.056 |
| Drug-inuced Liver Injury (DILI): | 0.659 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.312 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.365 | Carcinogencity: | 0.794 |
| Eye Corrosion: | 0.742 | Eye Irritation: | 0.815 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC005063 |  |
0.627 | D0KR5B |  |
0.322 | ||
| ENC001832 |  |
0.435 | D07BSQ |  |
0.318 | ||
| ENC001924 |  |
0.435 | D0IX6I |  |
0.308 | ||
| ENC005061 |  |
0.423 | D06XMU |  |
0.305 | ||
| ENC001526 |  |
0.409 | D0I1LH |  |
0.304 | ||
| ENC001829 |  |
0.391 | D0G8BV |  |
0.302 | ||
| ENC001437 |  |
0.391 | D0Z1XD |  |
0.298 | ||
| ENC005056 |  |
0.375 | D0X4RS |  |
0.296 | ||
| ENC004782 |  |
0.366 | D02CJX |  |
0.295 | ||
| ENC002230 |  |
0.358 | D08TEJ |  |
0.293 | ||