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Name |
Foeniculin C
|
Molecular Formula | C11H16O5 | |
IUPAC Name* |
6-(2,3-dihydroxybutan-2-yl)-4-methoxy-3-methylpyran-2-one
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|
SMILES |
COc1cc(C(C)(O)C(C)O)oc(=O)c1C
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|
InChI |
InChI=1S/C11H16O5/c1-6-8(15-4)5-9(16-10(6)13)11(3,14)7(2)12/h5,7,12,14H,1-4H3/t7-,11-/m1/s1
|
|
InChIKey |
KGLUETJLHJLXCC-RDDDGLTNSA-N
|
|
Synonyms |
NA
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|
CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
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 |
Molecular Weight: | 228.24 | ALogp: | 0.5 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 79.9 | Aromatic Rings: | 1 |
Heavy Atoms: | 16 | QED Weighted: | 0.805 |
Caco-2 Permeability: | -4.848 | MDCK Permeability: | 0.00006480 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.102 |
Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.463 |
Blood-Brain-Barrier Penetration (BBB): | 0.575 | Plasma Protein Binding (PPB): | 47.49% |
Volume Distribution (VD): | 0.911 | Fu: | 44.34% |
CYP1A2-inhibitor: | 0.076 | CYP1A2-substrate: | 0.92 |
CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.857 |
CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.437 |
CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.583 |
CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.317 |
Clearance (CL): | 6.018 | Half-life (T1/2): | 0.65 |
hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.588 |
Drug-inuced Liver Injury (DILI): | 0.597 | AMES Toxicity: | 0.017 |
Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.018 |
Skin Sensitization: | 0.055 | Carcinogencity: | 0.022 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.084 |
Respiratory Toxicity: | 0.009 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005951 | 1.000 | D09GYT | 0.266 | ||||
ENC005950 | 1.000 | D0L5FY | 0.238 | ||||
ENC004633 | 0.667 | D05QDC | 0.235 | ||||
ENC004941 | 0.569 | D0E9CD | 0.224 | ||||
ENC002736 | 0.569 | D06GCK | 0.222 | ||||
ENC002477 | 0.537 | D09PJX | 0.221 | ||||
ENC004917 | 0.500 | D0G4KG | 0.221 | ||||
ENC004940 | 0.500 | D06REO | 0.220 | ||||
ENC004634 | 0.492 | D05VIX | 0.219 | ||||
ENC004939 | 0.473 | D02XJY | 0.216 |