NPs Basic Information
|
Name |
foeniculin H
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
7-hydroxy-2,6,8-trimethyl-2,3,5,6,7,8-hexahydrochromen-4-one
|
|
| SMILES |
CC1CC(=O)C2=C(O1)C(C)C(O)C(C)C2
|
|
| InChI |
InChI=1S/C12H18O3/c1-6-4-9-10(13)5-7(2)15-12(9)8(3)11(6)14/h6-8,11,14H,4-5H2,1-3H3/t6-,7+,8-,11+/m0/s1
|
|
| InChIKey |
GPUJJINVDQEAOF-MCHASIABSA-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: | 210.27 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.667 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.488 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.152 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.934 | Plasma Protein Binding (PPB): | 45.06% |
| Volume Distribution (VD): | 1.053 | Fu: | 62.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.105 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.751 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.132 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.2 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.349 |
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ADMET: Excretion
| Clearance (CL): | 17.376 | Half-life (T1/2): | 0.542 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.417 |
| Drug-inuced Liver Injury (DILI): | 0.812 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.324 | Maximum Recommended Daily Dose: | 0.07 |
| Skin Sensitization: | 0.086 | Carcinogencity: | 0.55 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.12 |
| Respiratory Toxicity: | 0.128 |
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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 | ||
| ENC004873 |  |
1.000 | D0K7LU |  |
0.236 | ||
| ENC004874 |  |
1.000 | D0S3WH |  |
0.231 | ||
| ENC004875 |  |
1.000 | D0W2EK |  |
0.218 | ||
| ENC004878 |  |
0.600 | D03KXY |  |
0.214 | ||
| ENC002880 |  |
0.388 | D06WTZ |  |
0.200 | ||
| ENC004882 |  |
0.356 | D0G6AB |  |
0.200 | ||
| ENC003407 |  |
0.325 | D0H0ND |  |
0.196 | ||
| ENC003406 |  |
0.325 | D0W3OS |  |
0.195 | ||
| ENC003248 |  |
0.318 | D02PCR |  |
0.191 | ||
| ENC004916 |  |
0.311 | D04CSZ |  |
0.190 | ||