NPs Basic Information
|
Name |
altenuic acid II
|
| Molecular Formula | C15H14O8 | |
| IUPAC Name* |
2-(4-hydroxy-6-methoxy-2'-methyl-3,5'-dioxospiro[2-benzofuran-1,3'-oxolane]-2'-yl)aceticacid
|
|
| SMILES |
COc1cc(O)c2c(c1)C1(CC(=O)OC1(C)CC(=O)O)OC2=O
|
|
| InChI |
InChI=1S/C15H14O8/c1-14(5-10(17)18)15(6-11(19)22-14)8-3-7(21-2)4-9(16)12(8)13(20)23-15/h3-4,16H,5-6H2,1-2H3,(H,17,18)/t14-,15-/m1/s1
|
|
| InChIKey |
FZUJVQNLGIAENK-HUUCEWRRSA-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: | 322.27 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.801 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.63 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.755 | 20% Bioavailability (F20%): | 0.899 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 68.72% |
| Volume Distribution (VD): | 0.327 | Fu: | 22.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.439 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.804 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.166 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 10.156 | Half-life (T1/2): | 0.856 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.123 |
| Drug-inuced Liver Injury (DILI): | 0.855 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.133 | Maximum Recommended Daily Dose: | 0.082 |
| Skin Sensitization: | 0.054 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.059 | Eye Irritation: | 0.097 |
| Respiratory Toxicity: | 0.138 |
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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 | ||
| ENC005111 |  |
0.506 | D07MGA |  |
0.242 | ||
| ENC003022 |  |
0.500 | D07UXP |  |
0.237 | ||
| ENC006072 |  |
0.494 | D08NQZ |  |
0.227 | ||
| ENC005309 |  |
0.468 | D0DJ1B |  |
0.225 | ||
| ENC004059 |  |
0.448 | D0R1RS |  |
0.224 | ||
| ENC003953 |  |
0.434 | D0C1SF |  |
0.221 | ||
| ENC004824 |  |
0.434 | D04UTT |  |
0.217 | ||
| ENC003954 |  |
0.434 | D06FVX |  |
0.216 | ||
| ENC002171 |  |
0.434 | D0J2NK |  |
0.213 | ||
| ENC004130 |  |
0.432 | D0R6RC |  |
0.213 | ||