NPs Basic Information
|
Name |
8-Hydroxyquadrone
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
(1R,2R,5S,9S,12R)-9-hydroxy-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione
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|
| SMILES |
CC1(C[C@]23[C@H]4[C@H]1CC[C@]2(C(=O)OC[C@H]3C(=O)C4)O)C
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|
| InChI |
InChI=1S/C15H20O4/c1-13(2)7-14-9-5-11(16)10(14)6-19-12(17)15(14,18)4-3-8(9)13/h8-10,18H,3-7H2,1-2H3/t8-,9-,10+,14-,15-/m1/s1
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|
| InChIKey |
QFYAMSVHGKUQAI-XKSWNSKZSA-N
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|
| Synonyms |
8-Hydroxyquadrone; 8a-hydroxyquadrone; 91682-93-8; CHEMBL477718
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|
| CAS | NA | |
| PubChem CID | 44584519 | |
| ChEMBL ID | CHEMBL477718 |
*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: | 264.32 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.089 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.071 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.897 | Plasma Protein Binding (PPB): | 55.12% |
| Volume Distribution (VD): | 0.353 | Fu: | 55.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.328 |
| CYP2C19-inhibitor: | 0.16 | CYP2C19-substrate: | 0.793 |
| CYP2C9-inhibitor: | 0.074 | CYP2C9-substrate: | 0.115 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.281 |
| CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.295 |
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ADMET: Excretion
| Clearance (CL): | 5.922 | Half-life (T1/2): | 0.465 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.139 |
| Drug-inuced Liver Injury (DILI): | 0.121 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.626 | Maximum Recommended Daily Dose: | 0.878 |
| Skin Sensitization: | 0.152 | Carcinogencity: | 0.791 |
| Eye Corrosion: | 0.085 | Eye Irritation: | 0.504 |
| Respiratory Toxicity: | 0.088 |
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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 | ||
| ENC002170 |  |
0.375 | D0U3GL |  |
0.329 | ||
| ENC004412 |  |
0.337 | D0D2VS |  |
0.299 | ||
| ENC003657 |  |
0.333 | D0Z1XD |  |
0.299 | ||
| ENC004409 |  |
0.321 | D0Q6NZ |  |
0.297 | ||
| ENC002886 |  |
0.321 | D0C7JF |  |
0.295 | ||
| ENC005054 |  |
0.321 | D0IL7L |  |
0.295 | ||
| ENC005088 |  |
0.314 | D0IX6I |  |
0.295 | ||
| ENC003581 |  |
0.314 | D0K0EK |  |
0.291 | ||
| ENC005141 |  |
0.313 | D0I2SD |  |
0.290 | ||
| ENC004125 |  |
0.306 | D04GJN |  |
0.290 | ||