NPs Basic Information
|
Name |
Bauvaroalterin C
|
| Molecular Formula | C15H14O3 | |
| IUPAC Name* |
1-(3-hydroxy-5-phenylmethoxyphenyl)ethanone
|
|
| SMILES |
CC(=O)c1cc(O)cc(OCc2ccccc2)c1
|
|
| InChI |
InChI=1S/C15H14O3/c1-11(16)13-7-14(17)9-15(8-13)18-10-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
|
|
| InChIKey |
QFNYESIGGWFJBI-UHFFFAOYSA-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: | 242.27 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.825 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.748 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.068 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.283 | Plasma Protein Binding (PPB): | 96.70% |
| Volume Distribution (VD): | 0.617 | Fu: | 3.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.989 | CYP1A2-substrate: | 0.473 |
| CYP2C19-inhibitor: | 0.954 | CYP2C19-substrate: | 0.083 |
| CYP2C9-inhibitor: | 0.808 | CYP2C9-substrate: | 0.901 |
| CYP2D6-inhibitor: | 0.618 | CYP2D6-substrate: | 0.681 |
| CYP3A4-inhibitor: | 0.173 | CYP3A4-substrate: | 0.202 |
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ADMET: Excretion
| Clearance (CL): | 10.745 | Half-life (T1/2): | 0.823 |
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ADMET: Toxicity
| hERG Blockers: | 0.185 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.734 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.067 |
| Skin Sensitization: | 0.516 | Carcinogencity: | 0.454 |
| Eye Corrosion: | 0.068 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.051 |
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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 | ||
| ENC005603 |  |
0.519 | D0H6TP |  |
0.532 | ||
| ENC005604 |  |
0.500 | D0G1VX |  |
0.420 | ||
| ENC000308 |  |
0.464 | D0L5PO |  |
0.394 | ||
| ENC000077 |  |
0.420 | D03XYW |  |
0.360 | ||
| ENC000596 |  |
0.417 | D0A8XN |  |
0.356 | ||
| ENC005618 |  |
0.417 | D0R1CR |  |
0.355 | ||
| ENC001446 |  |
0.413 | D0I2VK |  |
0.351 | ||
| ENC000218 |  |
0.411 | D0Y7EM |  |
0.347 | ||
| ENC000192 |  |
0.407 | D0A1PX |  |
0.347 | ||
| ENC000214 |  |
0.403 | D05OIS |  |
0.345 | ||