NPs Basic Information
|
Name |
Alternatain A
|
| Molecular Formula | C14H16O6 | |
| IUPAC Name* |
(2'R,3S,3'S,5'S)-2',3',7-trihydroxy-5-methoxy-5'-methylspiro[2-benzofuran-3,1'-cyclopentane]-1-one
|
|
| SMILES |
C[C@H]1C[C@@H]([C@H]([C@@]12C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
|
|
| InChI |
InChI=1S/C14H16O6/c1-6-3-10(16)12(17)14(6)8-4-7(19-2)5-9(15)11(8)13(18)20-14/h4-6,10,12,15-17H,3H2,1-2H3/t6-,10-,12+,14-/m0/s1
|
|
| InChIKey |
GNHRMMAHDXYVHN-KZASPQGLSA-N
|
|
| Synonyms |
Alternatain A
|
|
| CAS | NA | |
| PubChem CID | 146683453 | |
| 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: | 280.27 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.248 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.761 |
| Human Intestinal Absorption (HIA): | 0.072 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.771 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.853 | Plasma Protein Binding (PPB): | 61.06% |
| Volume Distribution (VD): | 1.219 | Fu: | 38.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.277 | CYP1A2-substrate: | 0.507 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.713 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.672 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.269 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 11.767 | Half-life (T1/2): | 0.494 |
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ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.246 |
| Drug-inuced Liver Injury (DILI): | 0.257 | AMES Toxicity: | 0.068 |
| Rat Oral Acute Toxicity: | 0.262 | Maximum Recommended Daily Dose: | 0.671 |
| Skin Sensitization: | 0.458 | Carcinogencity: | 0.078 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.116 |
| Respiratory Toxicity: | 0.885 |
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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 | ||
| ENC002159 |  |
0.563 | D07MGA |  |
0.278 | ||
| ENC002695 |  |
0.563 | D0Z1FX |  |
0.242 | ||
| ENC002607 |  |
0.563 | D0C1SF |  |
0.240 | ||
| ENC002173 |  |
0.521 | D0I9HF |  |
0.237 | ||
| ENC006131 |  |
0.521 | D01XWG |  |
0.217 | ||
| ENC005362 |  |
0.521 | D0AZ8C |  |
0.216 | ||
| ENC002647 |  |
0.521 | D0C9XJ |  |
0.212 | ||
| ENC000620 |  |
0.521 | D07VLY |  |
0.212 | ||
| ENC004851 |  |
0.521 | D0H0SJ |  |
0.212 | ||
| ENC000971 |  |
0.521 | D04UTT |  |
0.211 | ||