NPs Basic Information
|
Name |
1,2,3,6-tetradehydro-12, 15-artemisindioic acid
|
| Molecular Formula | C16H18O4 | |
| IUPAC Name* |
8-(1-carboxyethenyl)-5,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylicacid
|
|
| SMILES |
C=C(C(=O)O)C1c2cc(C(=O)O)ccc2C(C)CC1C
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|
| InChI |
InChI=1S/C16H18O4/c1-8-6-9(2)14(10(3)15(17)18)13-7-11(16(19)20)4-5-12(8)13/h4-5,7-9,14H,3,6H2,1-2H3,(H,17,18)(H,19,20)/t8-,9?,14+/m1/s1
|
|
| InChIKey |
DLEAYBOGJGDEEC-KUNBCXPSSA-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: | 274.32 | ALogp: | 3.3 |
| 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: | 0.816 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.493 | MDCK Permeability: | 0.00000876 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 96.48% |
| Volume Distribution (VD): | 0.222 | Fu: | 2.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.104 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.049 |
| CYP2C9-inhibitor: | 0.419 | CYP2C9-substrate: | 0.128 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.06 |
| CYP3A4-inhibitor: | 0.039 | CYP3A4-substrate: | 0.146 |
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ADMET: Excretion
| Clearance (CL): | 1.102 | Half-life (T1/2): | 0.733 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.351 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.875 | Maximum Recommended Daily Dose: | 0.13 |
| Skin Sensitization: | 0.209 | Carcinogencity: | 0.318 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.054 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC004157 |  |
0.384 | D0Q1MS |  |
0.288 | ||
| ENC004699 |  |
0.377 | D04BCW |  |
0.247 | ||
| ENC005851 |  |
0.348 | D0S2JI |  |
0.244 | ||
| ENC004158 |  |
0.347 | D0N0RU |  |
0.242 | ||
| ENC004146 |  |
0.338 | D01WJL |  |
0.242 | ||
| ENC003153 |  |
0.333 | D0C4YC |  |
0.242 | ||
| ENC004987 |  |
0.329 | D0GY5Z |  |
0.239 | ||
| ENC001090 |  |
0.329 | D09BHB |  |
0.235 | ||
| ENC000202 |  |
0.328 | D02TBI |  |
0.230 | ||
| ENC000296 |  |
0.328 | D07BPS |  |
0.226 | ||