NPs Basic Information
|
Name |
Alterchromanone A
|
| Molecular Formula | C18H22O7 | |
| IUPAC Name* |
2-[(2R)-2-[(4S)-4-acetyloxypentyl]-7-hydroxy-4-oxo-2,3-dihydrochromen-5-yl]acetic acid
|
|
| SMILES |
C[C@@H](CCC[C@@H]1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O)OC(=O)C
|
|
| InChI |
InChI=1S/C18H22O7/c1-10(24-11(2)19)4-3-5-14-9-15(21)18-12(7-17(22)23)6-13(20)8-16(18)25-14/h6,8,10,14,20H,3-5,7,9H2,1-2H3,(H,22,23)/t10-,14+/m0/s1
|
|
| InChIKey |
YUYMTGXTKPNCQN-IINYFYTJSA-N
|
|
| Synonyms |
Alterchromanone A
|
|
| CAS | NA | |
| PubChem CID | 156580687 | |
| 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: | 350.4 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.726 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.396 | MDCK Permeability: | 0.00007880 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.352 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 62.01% |
| Volume Distribution (VD): | 0.247 | Fu: | 41.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.118 | CYP1A2-substrate: | 0.06 |
| CYP2C19-inhibitor: | 0.042 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.076 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.475 | CYP2D6-substrate: | 0.199 |
| CYP3A4-inhibitor: | 0.11 | CYP3A4-substrate: | 0.152 |
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ADMET: Excretion
| Clearance (CL): | 5.791 | Half-life (T1/2): | 0.897 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.833 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.169 |
| Rat Oral Acute Toxicity: | 0.162 | Maximum Recommended Daily Dose: | 0.94 |
| Skin Sensitization: | 0.477 | Carcinogencity: | 0.899 |
| Eye Corrosion: | 0.035 | Eye Irritation: | 0.073 |
| Respiratory Toxicity: | 0.774 |
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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 | ||
| ENC003613 |  |
0.381 | D07MGA |  |
0.290 | ||
| ENC005793 |  |
0.378 | D06FVX |  |
0.226 | ||
| ENC002370 |  |
0.372 | D00HDU |  |
0.217 | ||
| ENC004057 |  |
0.368 | D01PLN |  |
0.217 | ||
| ENC004083 |  |
0.364 | D0N1FS |  |
0.216 | ||
| ENC005718 |  |
0.359 | D0P5CD |  |
0.214 | ||
| ENC002047 |  |
0.344 | D0X9ZC |  |
0.214 | ||
| ENC002382 |  |
0.341 | D0L7AS |  |
0.214 | ||
| ENC004779 |  |
0.341 | D0O1UZ |  |
0.213 | ||
| ENC002573 |  |
0.341 | D02RQU |  |
0.211 | ||