NPs Basic Information
|
Name |
Lithocarin D
|
| Molecular Formula | C12H20O4 | |
| IUPAC Name* |
[(1R,4S)-6-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-yl] acetate
|
|
| SMILES |
CC(=O)OC1[C@@H]2CC[C@](C1O)(OC2(C)C)C
|
|
| InChI |
InChI=1S/C12H20O4/c1-7(13)15-9-8-5-6-12(4,10(9)14)16-11(8,2)3/h8-10,14H,5-6H2,1-4H3/t8-,9?,10?,12+/m0/s1
|
|
| InChIKey |
YWJXOHMPDMTNNK-ULCALQBOSA-N
|
|
| Synonyms |
Lithocarin D
|
|
| CAS | NA | |
| PubChem CID | 146683444 | |
| 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: | 228.28 | ALogp: | 0.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.694 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.574 | MDCK Permeability: | 0.00003490 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.442 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.942 | Plasma Protein Binding (PPB): | 54.24% |
| Volume Distribution (VD): | 1.358 | Fu: | 47.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.111 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.733 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.078 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.366 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.283 |
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ADMET: Excretion
| Clearance (CL): | 7.455 | Half-life (T1/2): | 0.72 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.744 |
| Drug-inuced Liver Injury (DILI): | 0.847 | AMES Toxicity: | 0.242 |
| Rat Oral Acute Toxicity: | 0.383 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.126 | Carcinogencity: | 0.896 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.066 |
| Respiratory Toxicity: | 0.149 |
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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 | ||
| ENC002662 |  |
0.411 | D0H2MO |  |
0.269 | ||
| ENC004899 |  |
0.366 | D0B4RU |  |
0.262 | ||
| ENC001166 |  |
0.362 | D00VZZ |  |
0.262 | ||
| ENC003367 |  |
0.338 | D0P0HT |  |
0.253 | ||
| ENC005785 |  |
0.329 | D04SFH |  |
0.250 | ||
| ENC002221 |  |
0.328 | D04GJN |  |
0.250 | ||
| ENC004900 |  |
0.320 | D0I2SD |  |
0.250 | ||
| ENC005784 |  |
0.316 | D0X7XG |  |
0.248 | ||
| ENC005787 |  |
0.316 | D0H1QY |  |
0.246 | ||
| ENC003759 |  |
0.313 | D0U3GL |  |
0.241 | ||