NPs Basic Information
|
Name |
karuquinone B
|
| Molecular Formula | C14H16O5 | |
| IUPAC Name* |
4,5,8-trihydroxy-6-methyl-7-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
CC(=O)Cc1c(C)c(O)c2c(c1O)C(=O)CCC2O
|
|
| InChI |
InChI=1S/C14H16O5/c1-6(15)5-8-7(2)13(18)11-9(16)3-4-10(17)12(11)14(8)19/h9,16,18-19H,3-5H2,1-2H3
|
|
| InChIKey |
UFGYFAZEBIZXTJ-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: | 264.28 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.165 | MDCK Permeability: | 0.00000489 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.176 | 20% Bioavailability (F20%): | 0.146 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 97.64% |
| Volume Distribution (VD): | 0.407 | Fu: | 4.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.91 | CYP1A2-substrate: | 0.887 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.231 | CYP2C9-substrate: | 0.8 |
| CYP2D6-inhibitor: | 0.33 | CYP2D6-substrate: | 0.265 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 12.947 | Half-life (T1/2): | 0.869 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.122 | AMES Toxicity: | 0.74 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.248 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.113 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.913 |
| Respiratory Toxicity: | 0.098 |
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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 | ||
| ENC005327 |  |
0.478 | D0YH0N |  |
0.293 | ||
| ENC000334 |  |
0.458 | D04FBR |  |
0.234 | ||
| ENC006088 |  |
0.458 | D01XDL |  |
0.233 | ||
| ENC001952 |  |
0.433 | D0O1UZ |  |
0.228 | ||
| ENC003146 |  |
0.433 | D01XWG |  |
0.224 | ||
| ENC005530 |  |
0.380 | D0Z8SF |  |
0.222 | ||
| ENC005719 |  |
0.379 | D0WY9N |  |
0.221 | ||
| ENC003360 |  |
0.375 | D07VLY |  |
0.219 | ||
| ENC003000 |  |
0.375 | D0C9XJ |  |
0.219 | ||
| ENC003553 |  |
0.371 | D0R9WP |  |
0.218 | ||