NPs Basic Information
|
Name |
Anteaglonialide D
|
| Molecular Formula | C20H18O5 | |
| IUPAC Name* |
(5R)-5-[(1'S,5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclohex-3-ene]-1'-yl]oxolan-2-one
|
|
| SMILES |
C1CC(=O)O[C@H]1[C@@H]2C[C@@H](C=CC23OC4=CC=CC5=C4C(=CC=C5)O3)O
|
|
| InChI |
InChI=1S/C20H18O5/c21-13-9-10-20(14(11-13)15-7-8-18(22)23-15)24-16-5-1-3-12-4-2-6-17(25-20)19(12)16/h1-6,9-10,13-15,21H,7-8,11H2/t13-,14+,15-/m1/s1
|
|
| InChIKey |
AQOLAZCVFPULBQ-QLFBSQMISA-N
|
|
| Synonyms |
Anteaglonialide D; J3.514.333E
|
|
| CAS | NA | |
| PubChem CID | 132560714 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 338.4 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.634 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.847 | MDCK Permeability: | 0.00002970 |
| Pgp-inhibitor: | 0.319 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.866 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.831 | Plasma Protein Binding (PPB): | 95.93% |
| Volume Distribution (VD): | 0.974 | Fu: | 3.61% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.734 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.726 | CYP2C19-substrate: | 0.141 |
| CYP2C9-inhibitor: | 0.662 | CYP2C9-substrate: | 0.885 |
| CYP2D6-inhibitor: | 0.311 | CYP2D6-substrate: | 0.237 |
| CYP3A4-inhibitor: | 0.89 | CYP3A4-substrate: | 0.234 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.953 | Half-life (T1/2): | 0.686 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.167 | Human Hepatotoxicity (H-HT): | 0.954 |
| Drug-inuced Liver Injury (DILI): | 0.376 | AMES Toxicity: | 0.969 |
| Rat Oral Acute Toxicity: | 0.824 | Maximum Recommended Daily Dose: | 0.93 |
| Skin Sensitization: | 0.482 | Carcinogencity: | 0.938 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.925 |
——————————————————————————————————————————
*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 | ||
| ENC003345 |  |
0.738 | D08CCE |  |
0.267 | ||
| ENC003413 |  |
0.678 | D00JRA |  |
0.248 | ||
| ENC003412 |  |
0.678 | D0R9VR |  |
0.243 | ||
| ENC003415 |  |
0.604 | D06TJJ |  |
0.239 | ||
| ENC001972 |  |
0.559 | D06ZEE |  |
0.235 | ||
| ENC003416 |  |
0.559 | D0O6IZ |  |
0.235 | ||
| ENC003411 |  |
0.542 | D0G3AQ |  |
0.230 | ||
| ENC003642 |  |
0.505 | D05MQK |  |
0.227 | ||
| ENC005581 |  |
0.505 | D09LDR |  |
0.226 | ||
| ENC003761 |  |
0.505 | D04BNP |  |
0.222 | ||