NPs Basic Information
|
Name |
(1R,4R,5R,8S)-8-hydroxy-4,8-dimethyl-2-oxabicyclo[3.3.1]nonan-3-one
|
| Molecular Formula | C10H16O3 | |
| IUPAC Name* |
(1R,4R,5R,8S)-8-hydroxy-4,8-dimethyl-2-oxabicyclo[3.3.1]nonan-3-one
|
|
| SMILES |
C[C@@H]1[C@@H]2CC[C@]([C@@H](C2)OC1=O)(C)O
|
|
| InChI |
InChI=1S/C10H16O3/c1-6-7-3-4-10(2,12)8(5-7)13-9(6)11/h6-8,12H,3-5H2,1-2H3/t6-,7-,8-,10+/m1/s1
|
|
| InChIKey |
NIVFCUNTHUULDF-DQUBFYRCSA-N
|
|
| Synonyms |
CHEBI:141296; (1R,4R,5R,8S)-8-hydroxy-4,8-dimethyl-2-oxabicyclo[3.3.1]nonan-3-one
|
|
| CAS | NA | |
| PubChem CID | 134692083 | |
| 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: | 184.23 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.581 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.538 | MDCK Permeability: | 0.00004440 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.185 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.813 | Plasma Protein Binding (PPB): | 45.53% |
| Volume Distribution (VD): | 0.895 | Fu: | 63.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.071 | CYP1A2-substrate: | 0.457 |
| CYP2C19-inhibitor: | 0.045 | CYP2C19-substrate: | 0.787 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.153 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.167 |
| CYP3A4-inhibitor: | 0.087 | CYP3A4-substrate: | 0.341 |
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ADMET: Excretion
| Clearance (CL): | 7.169 | Half-life (T1/2): | 0.606 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.565 |
| Drug-inuced Liver Injury (DILI): | 0.422 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.392 | Carcinogencity: | 0.351 |
| Eye Corrosion: | 0.419 | Eye Irritation: | 0.939 |
| Respiratory Toxicity: | 0.126 |
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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 | ||
| ENC003753 |  |
0.391 | D0K7LU |  |
0.313 | ||
| ENC003670 |  |
0.367 | D0S3WH |  |
0.300 | ||
| ENC005088 |  |
0.364 | D0G6AB |  |
0.260 | ||
| ENC003700 |  |
0.345 | D0H1QY |  |
0.255 | ||
| ENC002140 |  |
0.345 | D0A2AJ |  |
0.250 | ||
| ENC005798 |  |
0.345 | D0U3GL |  |
0.231 | ||
| ENC002040 |  |
0.340 | D04CSZ |  |
0.231 | ||
| ENC001814 |  |
0.333 | D0I2SD |  |
0.226 | ||
| ENC004741 |  |
0.326 | D0W3OS |  |
0.222 | ||
| ENC002880 |  |
0.313 | D07QKN |  |
0.218 | ||