NPs Basic Information
|
Name |
Yangjinhualine A
|
| Molecular Formula | C11H10O4 | |
| IUPAC Name* |
2-hydroxy-3-(4-hydroxyphenyl)-4-methyl-2H-furan-5-one
|
|
| SMILES |
CC1=C(C(OC1=O)O)C2=CC=C(C=C2)O
|
|
| InChI |
InChI=1S/C11H10O4/c1-6-9(11(14)15-10(6)13)7-2-4-8(12)5-3-7/h2-5,11-12,14H,1H3
|
|
| InChIKey |
FHEBPOGEHYWXAH-UHFFFAOYSA-N
|
|
| Synonyms |
Yangjinhualine A; 5-hydroxy-4-(4-hydroxyphenyl)-3-methylfuran-2(5h)-one
|
|
| CAS | NA | |
| PubChem CID | 52951311 | |
| 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: | 206.19 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.683 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.109 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 98.28% |
| Volume Distribution (VD): | 0.378 | Fu: | 2.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.412 | CYP1A2-substrate: | 0.096 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.164 | CYP2C9-substrate: | 0.643 |
| CYP2D6-inhibitor: | 0.16 | CYP2D6-substrate: | 0.322 |
| CYP3A4-inhibitor: | 0.137 | CYP3A4-substrate: | 0.149 |
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ADMET: Excretion
| Clearance (CL): | 12.945 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.944 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.495 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.326 | Carcinogencity: | 0.574 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.6 |
| Respiratory Toxicity: | 0.216 |
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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 | ||
| ENC005323 |  |
0.459 | D03UOT |  |
0.370 | ||
| ENC005359 |  |
0.439 | D0U5QK |  |
0.340 | ||
| ENC000086 |  |
0.400 | D0S2BV |  |
0.339 | ||
| ENC003356 |  |
0.381 | D0B3QM |  |
0.322 | ||
| ENC001576 |  |
0.377 | D01CRB |  |
0.310 | ||
| ENC001771 |  |
0.370 | D0W1RY |  |
0.309 | ||
| ENC001550 |  |
0.366 | D02WAB |  |
0.300 | ||
| ENC001533 |  |
0.366 | D0X9ZC |  |
0.298 | ||
| ENC001573 |  |
0.360 | D08LFZ |  |
0.268 | ||
| ENC000200 |  |
0.360 | D06ZPS |  |
0.267 | ||