NPs Basic Information
|
Name |
3-α-hydroxyartemisinic acid
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
2-(6-hydroxy-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)prop-2-enoicacid
|
|
| SMILES |
C=C(C(=O)O)C1CCC(C)C2CC(O)C(C)=CC12
|
|
| InChI |
InChI=1S/C15H22O3/c1-8-4-5-11(10(3)15(17)18)13-6-9(2)14(16)7-12(8)13/h6,8,11-14,16H,3-5,7H2,1-2H3,(H,17,18)/t8-,11+,12?,13?,14-/m1/s1
|
|
| InChIKey |
SJLKAGXLJFTHLQ-IJHOOFTBSA-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: | 250.34 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.583 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.747 | MDCK Permeability: | 0.00000920 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.671 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.104 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.671 | Plasma Protein Binding (PPB): | 88.92% |
| Volume Distribution (VD): | 0.545 | Fu: | 6.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.088 | CYP1A2-substrate: | 0.446 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.22 |
| CYP2C9-inhibitor: | 0.093 | CYP2C9-substrate: | 0.492 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.264 |
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ADMET: Excretion
| Clearance (CL): | 5.879 | Half-life (T1/2): | 0.326 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.245 |
| Drug-inuced Liver Injury (DILI): | 0.723 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.68 | Maximum Recommended Daily Dose: | 0.23 |
| Skin Sensitization: | 0.089 | Carcinogencity: | 0.296 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.061 |
| Respiratory Toxicity: | 0.959 |
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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 | ||
| ENC004696 |  |
0.578 | D04SFH |  |
0.234 | ||
| ENC004699 |  |
0.443 | D0CZ1Q |  |
0.222 | ||
| ENC004697 |  |
0.423 | D04CSZ |  |
0.222 | ||
| ENC004698 |  |
0.403 | D08PIQ |  |
0.222 | ||
| ENC005063 |  |
0.391 | D0B4RU |  |
0.217 | ||
| ENC005929 |  |
0.348 | D06AEO |  |
0.214 | ||
| ENC005930 |  |
0.348 | D0D2TN |  |
0.210 | ||
| ENC002015 |  |
0.345 | D0V9DZ |  |
0.210 | ||
| ENC003074 |  |
0.338 | D0I2SD |  |
0.208 | ||
| ENC000411 |  |
0.328 | D0V2JK |  |
0.208 | ||