NPs Basic Information
|
Name |
Alternarienonic acid
|
| Molecular Formula | C14H14O6 | |
| IUPAC Name* |
2-hydroxy-6-[(4R)-4-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-4-methoxybenzoic acid
|
|
| SMILES |
CC1=C(C(=O)[C@@H](C1)O)C2=C(C(=CC(=C2)OC)O)C(=O)O
|
|
| InChI |
InChI=1S/C14H14O6/c1-6-3-10(16)13(17)11(6)8-4-7(20-2)5-9(15)12(8)14(18)19/h4-5,10,15-16H,3H2,1-2H3,(H,18,19)/t10-/m1/s1
|
|
| InChIKey |
KZPGRZQYEBJXQJ-SNVBAGLBSA-N
|
|
| Synonyms |
Alternarienonic acid; Alternarienoic Acid; CHEMBL519395; BDBM50479265
|
|
| CAS | NA | |
| PubChem CID | 24900161 | |
| ChEMBL ID | CHEMBL519395 |
*Note: the IUPAC Name was collected from PubChem.
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: | 278.26 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.777 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.487 | MDCK Permeability: | 0.00000499 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.047 |
| 30% Bioavailability (F30%): | 0.542 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 93.14% |
| Volume Distribution (VD): | 0.279 | Fu: | 3.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.406 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.212 | CYP2C9-substrate: | 0.324 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.144 |
| CYP3A4-inhibitor: | 0.058 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 5.391 | Half-life (T1/2): | 0.7 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.23 |
| Drug-inuced Liver Injury (DILI): | 0.976 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.08 |
| Skin Sensitization: | 0.172 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.027 |
| Respiratory Toxicity: | 0.858 |
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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 | ||
| ENC005308 |  |
0.571 | D07MGA |  |
0.281 | ||
| ENC003894 |  |
0.571 | D0DJ1B |  |
0.250 | ||
| ENC002472 |  |
0.520 | D03CQE |  |
0.245 | ||
| ENC004131 |  |
0.520 | D0R1RS |  |
0.245 | ||
| ENC001896 |  |
0.514 | D08LFZ |  |
0.244 | ||
| ENC005580 |  |
0.455 | D00XHD |  |
0.238 | ||
| ENC000941 |  |
0.436 | D08QJS |  |
0.233 | ||
| ENC002171 |  |
0.429 | D07UXP |  |
0.233 | ||
| ENC004679 |  |
0.425 | D09WKB |  |
0.230 | ||
| ENC000958 |  |
0.425 | D0Y7PG |  |
0.230 | ||