NPs Basic Information
|
Name |
Fusagunolic B
|
| Molecular Formula | C14H12O5 | |
| IUPAC Name* |
1-(2,4-dihydroxyphenyl)-2-hydroxy-2-(4-hydroxyphenyl)ethanone
|
|
| SMILES |
O=C(c1ccc(O)cc1O)C(O)c1ccc(O)cc1
|
|
| InChI |
InChI=1S/C14H12O5/c15-9-3-1-8(2-4-9)13(18)14(19)11-6-5-10(16)7-12(11)17/h1-7,13,15-18H/t13-/m0/s1
|
|
| InChIKey |
MUOWXEWULIZJNY-ZDUSSCGKSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 260.24 | ALogp: | 1.7 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.102 | MDCK Permeability: | 0.00000540 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.161 | 20% Bioavailability (F20%): | 0.517 |
| 30% Bioavailability (F30%): | 0.265 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 85.40% |
| Volume Distribution (VD): | 0.443 | Fu: | 12.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.438 | CYP1A2-substrate: | 0.095 |
| CYP2C19-inhibitor: | 0.168 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.397 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.376 | CYP2D6-substrate: | 0.583 |
| CYP3A4-inhibitor: | 0.355 | CYP3A4-substrate: | 0.185 |
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ADMET: Excretion
| Clearance (CL): | 4.597 | Half-life (T1/2): | 0.796 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.336 | AMES Toxicity: | 0.472 |
| Rat Oral Acute Toxicity: | 0.451 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.887 | Carcinogencity: | 0.092 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.797 |
| Respiratory Toxicity: | 0.065 |
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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 | ||
| ENC002584 |  |
0.455 | D06KYN |  |
0.427 | ||
| ENC000069 |  |
0.446 | D00LFB |  |
0.423 | ||
| ENC002581 |  |
0.446 | D04XEG |  |
0.395 | ||
| ENC000107 |  |
0.446 | D0J7RK |  |
0.373 | ||
| ENC001848 |  |
0.429 | D03UOT |  |
0.370 | ||
| ENC001576 |  |
0.413 | D0Q9ON |  |
0.360 | ||
| ENC006123 |  |
0.413 | D09ZQN |  |
0.350 | ||
| ENC004178 |  |
0.406 | D0Y2NE |  |
0.350 | ||
| ENC001533 |  |
0.403 | D0I3RO |  |
0.338 | ||
| ENC001550 |  |
0.403 | D0L5PO |  |
0.333 | ||