NPs Basic Information
|
Name |
12, 15-artemisindioic acid
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
8-(1-carboxyethenyl)-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylicacid
|
|
| SMILES |
C=C(C(=O)O)C1C(C)CC(C)C2CCC(C(=O)O)=CC21
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|
| InChI |
InChI=1S/C16H22O4/c1-8-6-9(2)14(10(3)15(17)18)13-7-11(16(19)20)4-5-12(8)13/h7-9,12-14H,3-6H2,1-2H3,(H,17,18)(H,19,20)/t8-,9?,12?,13?,14+/m1/s1
|
|
| InChIKey |
DWAMSEFJYQONOB-DACDKWNVSA-N
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|
| 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: | 278.35 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.771 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.515 | MDCK Permeability: | 0.00000842 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.688 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 93.70% |
| Volume Distribution (VD): | 0.362 | Fu: | 4.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.261 | CYP2C9-substrate: | 0.188 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.204 |
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ADMET: Excretion
| Clearance (CL): | 2.289 | Half-life (T1/2): | 0.786 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.591 |
| Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.773 | Maximum Recommended Daily Dose: | 0.605 |
| Skin Sensitization: | 0.586 | Carcinogencity: | 0.343 |
| Eye Corrosion: | 0.031 | Eye Irritation: | 0.308 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
| ENC004698 |  |
0.582 | D0CZ1Q |  |
0.223 | ||
| ENC004697 |  |
0.493 | D0I5DS |  |
0.223 | ||
| ENC004696 |  |
0.472 | D0D2TN |  |
0.223 | ||
| ENC004701 |  |
0.443 | D04SFH |  |
0.222 | ||
| ENC004700 |  |
0.377 | D0O5FY |  |
0.220 | ||
| ENC005063 |  |
0.365 | D03KEK |  |
0.219 | ||
| ENC004008 |  |
0.356 | D0R2KY |  |
0.213 | ||
| ENC004007 |  |
0.347 | D0Q1MS |  |
0.212 | ||
| ENC005064 |  |
0.312 | D08PIQ |  |
0.212 | ||
| ENC004004 |  |
0.312 | D04XPW |  |
0.211 | ||