NPs Basic Information
|
Name |
Anteaglonialide A
|
| Molecular Formula | C20H20O6 | |
| IUPAC Name* |
(4S,5S)-4-hydroxy-5-[(1'S,5'R)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclohexane]-1'-yl]oxolan-2-one
|
|
| SMILES |
C1CC2([C@@H](C[C@@H]1O)[C@H]3[C@H](CC(=O)O3)O)OC4=CC=CC5=C4C(=CC=C5)O2
|
|
| InChI |
InChI=1S/C20H20O6/c21-12-7-8-20(13(9-12)19-14(22)10-17(23)24-19)25-15-5-1-3-11-4-2-6-16(26-20)18(11)15/h1-6,12-14,19,21-22H,7-10H2/t12-,13+,14+,19+/m1/s1
|
|
| InChIKey |
JGGAIMHFJGEJKE-BZIRYSOJSA-N
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|
| Synonyms |
Anteaglonialide A; J3.514.330K
|
|
| CAS | NA | |
| PubChem CID | 132560711 | |
| 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: | 356.4 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.765 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.221 | MDCK Permeability: | 0.00004010 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.985 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.142 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.852 | Plasma Protein Binding (PPB): | 92.84% |
| Volume Distribution (VD): | 0.832 | Fu: | 6.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.4 | CYP1A2-substrate: | 0.085 |
| CYP2C19-inhibitor: | 0.32 | CYP2C19-substrate: | 0.184 |
| CYP2C9-inhibitor: | 0.342 | CYP2C9-substrate: | 0.693 |
| CYP2D6-inhibitor: | 0.052 | CYP2D6-substrate: | 0.151 |
| CYP3A4-inhibitor: | 0.625 | CYP3A4-substrate: | 0.311 |
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ADMET: Excretion
| Clearance (CL): | 13.618 | Half-life (T1/2): | 0.471 |
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ADMET: Toxicity
| hERG Blockers: | 0.233 | Human Hepatotoxicity (H-HT): | 0.935 |
| Drug-inuced Liver Injury (DILI): | 0.23 | AMES Toxicity: | 0.234 |
| Rat Oral Acute Toxicity: | 0.573 | Maximum Recommended Daily Dose: | 0.924 |
| Skin Sensitization: | 0.223 | Carcinogencity: | 0.888 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.045 |
| Respiratory Toxicity: | 0.93 |
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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 | ||
| ENC003412 |  |
0.741 | D0Z1FX |  |
0.241 | ||
| ENC003413 |  |
0.741 | D08CCE |  |
0.239 | ||
| ENC003417 |  |
0.615 | D04JHN |  |
0.239 | ||
| ENC003415 |  |
0.591 | D0T6RC |  |
0.232 | ||
| ENC003287 |  |
0.581 | D00JRA |  |
0.231 | ||
| ENC003288 |  |
0.581 | D02STN |  |
0.230 | ||
| ENC003642 |  |
0.559 | D0WE3O |  |
0.227 | ||
| ENC005581 |  |
0.559 | D06TJJ |  |
0.225 | ||
| ENC003442 |  |
0.547 | D0Z1UA |  |
0.225 | ||
| ENC003766 |  |
0.546 | D05MQK |  |
0.223 | ||