NPs Basic Information
|
Name |
3α,14-dihydroxyartemisinic acid
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
2-[6-hydroxy-4-(hydroxymethyl)-2,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoicacid
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|
| SMILES |
C=C(C(=O)O)C1C(C)CC(CO)C2CC(O)C(C)=CC21
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|
| InChI |
InChI=1S/C16H24O4/c1-8-5-13-12(6-14(8)18)11(7-17)4-9(2)15(13)10(3)16(19)20/h5,9,11-15,17-18H,3-4,6-7H2,1-2H3,(H,19,20)/t9?,11-,12?,13?,14+,15-/m0/s1
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|
| InChIKey |
UTXTTZREKQFURJ-QJFZNQJKSA-N
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|
| Synonyms |
NA
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|
| 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: | 280.36 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.548 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.258 | MDCK Permeability: | 0.00011088 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.782 | 20% Bioavailability (F20%): | 0.046 |
| 30% Bioavailability (F30%): | 0.298 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.938 | Plasma Protein Binding (PPB): | 71.12% |
| Volume Distribution (VD): | 0.585 | Fu: | 17.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.106 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.163 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.256 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.193 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.271 |
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ADMET: Excretion
| Clearance (CL): | 5.227 | Half-life (T1/2): | 0.649 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.214 |
| Drug-inuced Liver Injury (DILI): | 0.912 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.694 | Maximum Recommended Daily Dose: | 0.072 |
| Skin Sensitization: | 0.06 | Carcinogencity: | 0.122 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.088 |
| Respiratory Toxicity: | 0.929 |
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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 | ||
| ENC004697 |  |
0.656 | D03IKT |  |
0.243 | ||
| ENC004701 |  |
0.578 | D0E9KA |  |
0.239 | ||
| ENC004698 |  |
0.514 | D00GOS |  |
0.231 | ||
| ENC004699 |  |
0.472 | D08PIQ |  |
0.223 | ||
| ENC005063 |  |
0.329 | D02HYK |  |
0.220 | ||
| ENC003167 |  |
0.326 | D0F1EX |  |
0.219 | ||
| ENC003119 |  |
0.321 | D0V9DZ |  |
0.212 | ||
| ENC003166 |  |
0.307 | D0CZ1Q |  |
0.212 | ||
| ENC002015 |  |
0.297 | D0C8HR |  |
0.211 | ||
| ENC005929 |  |
0.289 | D05ZYM |  |
0.211 | ||