NPs Basic Information
|
Name |
Anteaglonialide B
|
| Molecular Formula | C20H20O5 | |
| IUPAC Name* |
(5R)-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
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|
| SMILES |
C1CC(=O)O[C@H]1[C@@H]2C[C@@H](CCC23OC4=CC=CC5=C4C(=CC=C5)O3)O
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|
| InChI |
InChI=1S/C20H20O5/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/h1-6,13-15,21H,7-11H2/t13-,14+,15-/m1/s1
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| InChIKey |
RNRMZVIOCXVWBX-QLFBSQMISA-N
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|
| Synonyms |
Anteaglonialide B; J3.514.331I
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|
| CAS | NA | |
| PubChem CID | 132560712 | |
| 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: | 340.4 | ALogp: | 3.4 |
| 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: | 0.796 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.883 | MDCK Permeability: | 0.00003670 |
| Pgp-inhibitor: | 0.267 | Pgp-substrate: | 0.981 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.82 | Plasma Protein Binding (PPB): | 96.13% |
| Volume Distribution (VD): | 0.796 | Fu: | 2.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.74 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.853 | CYP2C19-substrate: | 0.117 |
| CYP2C9-inhibitor: | 0.685 | CYP2C9-substrate: | 0.857 |
| CYP2D6-inhibitor: | 0.107 | CYP2D6-substrate: | 0.233 |
| CYP3A4-inhibitor: | 0.788 | CYP3A4-substrate: | 0.344 |
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ADMET: Excretion
| Clearance (CL): | 10.776 | Half-life (T1/2): | 0.374 |
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ADMET: Toxicity
| hERG Blockers: | 0.273 | Human Hepatotoxicity (H-HT): | 0.97 |
| Drug-inuced Liver Injury (DILI): | 0.494 | AMES Toxicity: | 0.614 |
| Rat Oral Acute Toxicity: | 0.275 | Maximum Recommended Daily Dose: | 0.892 |
| Skin Sensitization: | 0.917 | Carcinogencity: | 0.853 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.071 |
| Respiratory Toxicity: | 0.82 |
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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 | ||
| ENC003413 |  |
1.000 | D04JHN |  |
0.255 | ||
| ENC003411 |  |
0.741 | D00ZFP |  |
0.250 | ||
| ENC003415 |  |
0.738 | D08CCE |  |
0.243 | ||
| ENC003414 |  |
0.678 | D0C7JF |  |
0.239 | ||
| ENC003345 |  |
0.604 | D0Z1UA |  |
0.238 | ||
| ENC003417 |  |
0.593 | D0V4WD |  |
0.237 | ||
| ENC005581 |  |
0.571 | D0X5KF |  |
0.236 | ||
| ENC003642 |  |
0.571 | D00JRA |  |
0.236 | ||
| ENC003288 |  |
0.526 | D06ZEE |  |
0.235 | ||
| ENC003287 |  |
0.526 | D0Z1FX |  |
0.234 | ||