NPs Basic Information
|
Name |
3-hydroxy-5-(4-hydroxybenzyl)-4-(4-hydroxyphenyl)-furan-2(5H)-one
|
| Molecular Formula | C17H16O5 | |
| IUPAC Name* |
3-hydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]oxolan-2-one
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|
| SMILES |
O=C1OC(Cc2ccc(O)cc2)C(c2ccc(O)cc2)C1O
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|
| InChI |
InChI=1S/C17H16O5/c18-12-5-1-10(2-6-12)9-14-15(16(20)17(21)22-14)11-3-7-13(19)8-4-11/h1-8,14-16,18-20H,9H2/t14-,15?,16?/m1/s1
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|
| InChIKey |
JCQYABPGSQIMRE-QQFBHYJXSA-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: | 300.31 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.757 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.669 | MDCK Permeability: | 0.00000599 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.106 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.026 | Plasma Protein Binding (PPB): | 92.23% |
| Volume Distribution (VD): | 1.124 | Fu: | 16.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.166 |
| CYP2C19-inhibitor: | 0.246 | CYP2C19-substrate: | 0.268 |
| CYP2C9-inhibitor: | 0.394 | CYP2C9-substrate: | 0.957 |
| CYP2D6-inhibitor: | 0.233 | CYP2D6-substrate: | 0.85 |
| CYP3A4-inhibitor: | 0.317 | CYP3A4-substrate: | 0.372 |
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ADMET: Excretion
| Clearance (CL): | 9.56 | Half-life (T1/2): | 0.818 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.137 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.194 |
| Rat Oral Acute Toxicity: | 0.615 | Maximum Recommended Daily Dose: | 0.114 |
| Skin Sensitization: | 0.721 | Carcinogencity: | 0.077 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.692 |
| Respiratory Toxicity: | 0.14 |
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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 | ||
| ENC005413 |  |
0.789 | D00LFB |  |
0.440 | ||
| ENC005414 |  |
0.505 | D0Y2NE |  |
0.388 | ||
| ENC005243 |  |
0.488 | D09ZQN |  |
0.372 | ||
| ENC005600 |  |
0.451 | D03UOT |  |
0.355 | ||
| ENC002602 |  |
0.451 | D0S2BV |  |
0.351 | ||
| ENC002571 |  |
0.441 | D0J7RK |  |
0.333 | ||
| ENC002800 |  |
0.425 | D09LWS |  |
0.324 | ||
| ENC003597 |  |
0.400 | D06KYN |  |
0.323 | ||
| ENC000822 |  |
0.391 | D04XEG |  |
0.323 | ||
| ENC001438 |  |
0.388 | D0H6TP |  |
0.309 | ||