NPs Basic Information
|
Name |
14-hydroxy-3-oxo-artemisinic acid
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
2-[4-(hydroxymethyl)-2,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-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/C16H22O4/c1-8-5-13-12(6-14(8)18)11(7-17)4-9(2)15(13)10(3)16(19)20/h5,9,11-13,15,17H,3-4,6-7H2,1-2H3,(H,19,20)/t9?,11-,12?,13?,15-/m0/s1
|
|
| InChIKey |
LSXCGUWNISNRFY-MHRJVRNVSA-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: | 278.35 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.778 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.925 | MDCK Permeability: | 0.00006520 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.752 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.68 | Plasma Protein Binding (PPB): | 69.95% |
| Volume Distribution (VD): | 0.366 | Fu: | 32.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.2 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.225 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.229 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.26 |
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ADMET: Excretion
| Clearance (CL): | 8.94 | Half-life (T1/2): | 0.824 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.284 |
| Drug-inuced Liver Injury (DILI): | 0.781 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.811 | Maximum Recommended Daily Dose: | 0.538 |
| Skin Sensitization: | 0.408 | Carcinogencity: | 0.466 |
| Eye Corrosion: | 0.026 | Eye Irritation: | 0.464 |
| Respiratory Toxicity: | 0.819 |
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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 |  |
0.656 | D0CZ1Q |  |
0.235 | ||
| ENC004698 |  |
0.656 | D08PIQ |  |
0.235 | ||
| ENC004699 |  |
0.493 | D00GOS |  |
0.231 | ||
| ENC004701 |  |
0.423 | D0F1EX |  |
0.231 | ||
| ENC005064 |  |
0.312 | D03IKT |  |
0.231 | ||
| ENC005063 |  |
0.312 | D0E9KA |  |
0.227 | ||
| ENC004700 |  |
0.309 | D0V9DZ |  |
0.223 | ||
| ENC003119 |  |
0.306 | D0I5DS |  |
0.223 | ||
| ENC005928 |  |
0.289 | D0CL9S |  |
0.222 | ||
| ENC000194 |  |
0.281 | D0V2JK |  |
0.221 | ||