NPs Basic Information
|
Name |
2-O-methyl 3-hydroxy-5-(4-hydroxybenzyl)-4-(4-hydroxyphenyl)-furan-2(5H)-one
|
| Molecular Formula | C18H18O5 | |
| IUPAC Name* |
4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-3-methoxyoxolan-2-one
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|
| SMILES |
COC1C(=O)OC(Cc2ccc(O)cc2)C1c1ccc(O)cc1
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|
| InChI |
InChI=1S/C18H18O5/c1-22-17-16(12-4-8-14(20)9-5-12)15(23-18(17)21)10-11-2-6-13(19)7-3-11/h2-9,15-17,19-20H,10H2,1H3/t15-,16?,17?/m1/s1
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|
| InChIKey |
DYIFSTUBWSJXAA-KLAILNCOSA-N
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|
| Synonyms |
NA
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|
| 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: | 314.34 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.848 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.641 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.048 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 89.14% |
| Volume Distribution (VD): | 1.211 | Fu: | 15.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.334 | CYP2C19-substrate: | 0.347 |
| CYP2C9-inhibitor: | 0.29 | CYP2C9-substrate: | 0.746 |
| CYP2D6-inhibitor: | 0.446 | CYP2D6-substrate: | 0.838 |
| CYP3A4-inhibitor: | 0.456 | CYP3A4-substrate: | 0.407 |
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ADMET: Excretion
| Clearance (CL): | 16.432 | Half-life (T1/2): | 0.68 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.266 |
| Drug-inuced Liver Injury (DILI): | 0.531 | AMES Toxicity: | 0.18 |
| Rat Oral Acute Toxicity: | 0.259 | Maximum Recommended Daily Dose: | 0.053 |
| Skin Sensitization: | 0.394 | Carcinogencity: | 0.277 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.07 |
| Respiratory Toxicity: | 0.016 |
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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 | ||
| ENC005412 |  |
0.789 | D00LFB |  |
0.425 | ||
| ENC005414 |  |
0.591 | D0Y2NE |  |
0.391 | ||
| ENC002571 |  |
0.457 | D09ZQN |  |
0.375 | ||
| ENC005243 |  |
0.456 | D03UOT |  |
0.338 | ||
| ENC005600 |  |
0.452 | D0S2BV |  |
0.338 | ||
| ENC002602 |  |
0.452 | D0J7RK |  |
0.323 | ||
| ENC003597 |  |
0.430 | D09LWS |  |
0.316 | ||
| ENC002800 |  |
0.396 | D0H6TP |  |
0.313 | ||
| ENC005038 |  |
0.375 | D0Q9ON |  |
0.313 | ||
| ENC002755 |  |
0.375 | D04XEG |  |
0.313 | ||