NPs Basic Information
|
Name |
tropolone stipitaldehyde
|
| Molecular Formula | C9H8O4 | |
| IUPAC Name* |
2,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde
|
|
| SMILES |
Cc1cc(=O)c(O)cc(O)c1C=O
|
|
| InChI |
InChI=1S/C9H8O4/c1-5-2-8(12)9(13)3-7(11)6(5)4-10/h2-4,11H,1H3,(H,12,13)
|
|
| InChIKey |
KBVWPCXFPMMRFY-UHFFFAOYSA-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: | 180.16 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.631 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.674 | MDCK Permeability: | 0.00000569 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.109 |
| 30% Bioavailability (F30%): | 0.511 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 75.65% |
| Volume Distribution (VD): | 0.843 | Fu: | 20.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.783 | CYP1A2-substrate: | 0.317 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.555 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.257 |
| CYP3A4-inhibitor: | 0.1 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 6.233 | Half-life (T1/2): | 0.807 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.125 | AMES Toxicity: | 0.426 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.882 |
| Skin Sensitization: | 0.869 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.847 | Eye Irritation: | 0.961 |
| Respiratory Toxicity: | 0.942 |
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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 | ||
| ENC001359 |  |
0.512 | D06JGH |  |
0.288 | ||
| ENC002285 |  |
0.435 | D0E9CD |  |
0.280 | ||
| ENC004249 |  |
0.407 | D0Y7PG |  |
0.257 | ||
| ENC001622 |  |
0.396 | D0V9EN |  |
0.255 | ||
| ENC002677 |  |
0.391 | D0N0OU |  |
0.250 | ||
| ENC002676 |  |
0.382 | D04AIT |  |
0.243 | ||
| ENC004248 |  |
0.375 | D0BA6T |  |
0.237 | ||
| ENC001940 |  |
0.370 | D07EXH |  |
0.234 | ||
| ENC004250 |  |
0.367 | D07MGA |  |
0.234 | ||
| ENC004247 |  |
0.356 | D0U0OT |  |
0.233 | ||