NPs Basic Information
|
Name |
Alternatain B
|
| Molecular Formula | C15H12O8 | |
| IUPAC Name* |
4-(2-carboxy-3-hydroxy-5-methoxyphenyl)-3-methyl-6-oxopyran-2-carboxylic acid
|
|
| SMILES |
CC1=C(OC(=O)C=C1C2=C(C(=CC(=C2)OC)O)C(=O)O)C(=O)O
|
|
| InChI |
InChI=1S/C15H12O8/c1-6-8(5-11(17)23-13(6)15(20)21)9-3-7(22-2)4-10(16)12(9)14(18)19/h3-5,16H,1-2H3,(H,18,19)(H,20,21)
|
|
| InChIKey |
AMQQOIVBBONRIW-UHFFFAOYSA-N
|
|
| Synonyms |
Alternatain B
|
|
| CAS | NA | |
| PubChem CID | 146683454 | |
| ChEMBL ID | NA |
*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: | 320.25 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 130.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.781 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.986 | MDCK Permeability: | 0.00001440 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.285 |
| Human Intestinal Absorption (HIA): | 0.245 | 20% Bioavailability (F20%): | 0.945 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 84.31% |
| Volume Distribution (VD): | 0.464 | Fu: | 9.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.151 | CYP1A2-substrate: | 0.407 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.034 |
| CYP2C9-inhibitor: | 0.172 | CYP2C9-substrate: | 0.067 |
| CYP2D6-inhibitor: | 0.08 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.02 |
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ADMET: Excretion
| Clearance (CL): | 1.452 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.457 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.164 |
| Respiratory Toxicity: | 0.561 |
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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 | ||
| ENC002472 |  |
0.671 | D06FVX |  |
0.314 | ||
| ENC001896 |  |
0.560 | D0FA2O |  |
0.286 | ||
| ENC002518 |  |
0.520 | D0N1FS |  |
0.276 | ||
| ENC006073 |  |
0.463 | D00KRE |  |
0.274 | ||
| ENC006051 |  |
0.444 | D07MGA |  |
0.271 | ||
| ENC005416 |  |
0.437 | D06NSS |  |
0.268 | ||
| ENC002375 |  |
0.420 | D06GCK |  |
0.262 | ||
| ENC005167 |  |
0.418 | D0R1RS |  |
0.262 | ||
| ENC000966 |  |
0.412 | D0G5UB |  |
0.260 | ||
| ENC004779 |  |
0.411 | D0G7IY |  |
0.248 | ||