NPs Basic Information
|
Name |
foeniculin D
|
| Molecular Formula | C14H22O4 | |
| IUPAC Name* |
4a-ethoxy-4-hydroxy-2,6,8-trimethyl-3,4,5,6-tetrahydro-2H-chromen-7-one
|
|
| SMILES |
CCOC12CC(C)C(=O)C(C)=C1OC(C)CC2O
|
|
| InChI |
InChI=1S/C14H22O4/c1-5-17-14-7-8(2)12(16)10(4)13(14)18-9(3)6-11(14)15/h8-9,11,15H,5-7H2,1-4H3/t8-,9+,11-,14+/m0/s1
|
|
| InChIKey |
SYOXMZHFRACPJU-XHEDZOQISA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 254.33 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.822 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.542 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.144 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.797 | Plasma Protein Binding (PPB): | 77.66% |
| Volume Distribution (VD): | 1.877 | Fu: | 19.60% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.534 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.877 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.113 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.179 |
| CYP3A4-inhibitor: | 0.15 | CYP3A4-substrate: | 0.427 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.186 | Half-life (T1/2): | 0.365 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.394 |
| Drug-inuced Liver Injury (DILI): | 0.571 | AMES Toxicity: | 0.148 |
| Rat Oral Acute Toxicity: | 0.418 | Maximum Recommended Daily Dose: | 0.19 |
| Skin Sensitization: | 0.097 | Carcinogencity: | 0.312 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.05 |
| Respiratory Toxicity: | 0.112 |
——————————————————————————————————————————
*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 | ||
| ENC004882 |  |
0.313 | D0K7LU |  |
0.244 | ||
| ENC004878 |  |
0.313 | D06WTZ |  |
0.219 | ||
| ENC004903 |  |
0.302 | D0H0ND |  |
0.215 | ||
| ENC004783 |  |
0.299 | D09WYX |  |
0.214 | ||
| ENC004873 |  |
0.294 | D0P0HT |  |
0.212 | ||
| ENC004875 |  |
0.294 | D0D2TN |  |
0.210 | ||
| ENC004876 |  |
0.294 | D04SFH |  |
0.208 | ||
| ENC004874 |  |
0.294 | D05OQJ |  |
0.206 | ||
| ENC004515 |  |
0.286 | D0CL9S |  |
0.205 | ||
| ENC004516 |  |
0.286 | D00XPC |  |
0.204 | ||