NPs Basic Information
|
Name |
4′-hydroxykoninginin U
|
| Molecular Formula | C24H34O6 | |
| IUPAC Name* |
8-hydroxy-2-(1-hydroxyheptyl)-4-[2-(4-hydroxyphenyl)ethoxy]-2,3,4,6,7,8-hexahydrochromen-5-one
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|
| SMILES |
CCCCCCC(O)C1CC(OCCc2ccc(O)cc2)C2=C(O1)C(O)CCC2=O
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| InChI |
InChI=1S/C24H34O6/c1-2-3-4-5-6-18(26)21-15-22(23-19(27)11-12-20(28)24(23)30-21)29-14-13-16-7-9-17(25)10-8-16/h7-10,18,20-22,25-26,28H,2-6,11-15H2,1H3/t18-,20+,21-,22+/m0/s1
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|
| InChIKey |
JLXFIJQEEVVUGF-WSWWRLHASA-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: | 418.53 | ALogp: | 3.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.494 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.703 | MDCK Permeability: | 0.00002910 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.103 |
| Human Intestinal Absorption (HIA): | 0.694 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 88.62% |
| Volume Distribution (VD): | 1.034 | Fu: | 4.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.641 |
| CYP2C19-inhibitor: | 0.295 | CYP2C19-substrate: | 0.564 |
| CYP2C9-inhibitor: | 0.327 | CYP2C9-substrate: | 0.951 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.579 |
| CYP3A4-inhibitor: | 0.268 | CYP3A4-substrate: | 0.278 |
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ADMET: Excretion
| Clearance (CL): | 17.303 | Half-life (T1/2): | 0.773 |
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ADMET: Toxicity
| hERG Blockers: | 0.08 | Human Hepatotoxicity (H-HT): | 0.432 |
| Drug-inuced Liver Injury (DILI): | 0.123 | AMES Toxicity: | 0.101 |
| Rat Oral Acute Toxicity: | 0.972 | Maximum Recommended Daily Dose: | 0.308 |
| Skin Sensitization: | 0.355 | Carcinogencity: | 0.105 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC002691 |  |
0.622 | D01WUA |  |
0.312 | ||
| ENC003975 |  |
0.589 | D06KYN |  |
0.304 | ||
| ENC002090 |  |
0.589 | D07UHS |  |
0.289 | ||
| ENC005467 |  |
0.490 | D0J7RK |  |
0.289 | ||
| ENC005892 |  |
0.490 | D0BN9X |  |
0.278 | ||
| ENC002643 |  |
0.484 | D0V0IX |  |
0.270 | ||
| ENC005927 |  |
0.484 | D0A6CQ |  |
0.267 | ||
| ENC002146 |  |
0.484 | D03ROX |  |
0.267 | ||
| ENC003134 |  |
0.474 | D00LFB |  |
0.263 | ||
| ENC005889 |  |
0.413 | D0L7AS |  |
0.262 | ||