NPs Basic Information
|
Name |
Tenellone H
|
| Molecular Formula | C20H20O5 | |
| IUPAC Name* |
2-hydroxy-6-[2-hydroxy-5-methyl-3-(3-methylbut-2-enoxy)benzoyl]benzaldehyde
|
|
| SMILES |
CC1=CC(=C(C(=C1)OCC=C(C)C)O)C(=O)C2=C(C(=CC=C2)O)C=O
|
|
| InChI |
InChI=1S/C20H20O5/c1-12(2)7-8-25-18-10-13(3)9-15(20(18)24)19(23)14-5-4-6-17(22)16(14)11-21/h4-7,9-11,22,24H,8H2,1-3H3
|
|
| InChIKey |
VJAAWUIJTSNWHL-UHFFFAOYSA-N
|
|
| Synonyms |
Tenellone H
|
|
| CAS | NA | |
| PubChem CID | 139590734 | |
| 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: | 340.4 | ALogp: | 5.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.46 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.706 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.43 |
| 30% Bioavailability (F30%): | 0.773 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.048 | Plasma Protein Binding (PPB): | 99.43% |
| Volume Distribution (VD): | 0.518 | Fu: | 0.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.92 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.833 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.844 | CYP2C9-substrate: | 0.552 |
| CYP2D6-inhibitor: | 0.764 | CYP2D6-substrate: | 0.273 |
| CYP3A4-inhibitor: | 0.535 | CYP3A4-substrate: | 0.16 |
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ADMET: Excretion
| Clearance (CL): | 8.906 | Half-life (T1/2): | 0.333 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.675 |
| Drug-inuced Liver Injury (DILI): | 0.327 | AMES Toxicity: | 0.78 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.861 |
| Skin Sensitization: | 0.474 | Carcinogencity: | 0.765 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.937 |
| Respiratory Toxicity: | 0.501 |
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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 | ||
| ENC003863 |  |
0.452 | D0Y7PG |  |
0.312 | ||
| ENC003862 |  |
0.434 | D06BLQ |  |
0.301 | ||
| ENC004843 |  |
0.427 | D0H2ZW |  |
0.290 | ||
| ENC005677 |  |
0.427 | D0Y0JH |  |
0.287 | ||
| ENC004765 |  |
0.409 | D0N1FS |  |
0.270 | ||
| ENC002362 |  |
0.409 | D08QJS |  |
0.268 | ||
| ENC004238 |  |
0.406 | D00KRE |  |
0.267 | ||
| ENC004636 |  |
0.400 | D0Q0PR |  |
0.264 | ||
| ENC004233 |  |
0.390 | D0E6OC |  |
0.262 | ||
| ENC004817 |  |
0.369 | D06GCK |  |
0.257 | ||