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Name |
fungerin C
|
Molecular Formula | C13H18N2O3 | |
IUPAC Name* |
methyl3-[5-(3-hydroxy-3-methylbut-1-enyl)-1-methylimidazol-4-yl]prop-2-enoate
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|
SMILES |
COC(=O)C=Cc1ncn(C)c1C=CC(C)(C)O
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|
InChI |
InChI=1S/C13H18N2O3/c1-13(2,17)8-7-11-10(14-9-15(11)3)5-6-12(16)18-4/h5-9,17H,1-4H3/b6-5+,8-7+
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|
InChIKey |
PLFDRSNZRHTZAY-BSWSSELBSA-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: | 250.3 | ALogp: | 1.4 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 64.3 | Aromatic Rings: | 1 |
Heavy Atoms: | 18 | QED Weighted: | 0.654 |
Caco-2 Permeability: | -4.522 | MDCK Permeability: | 0.00002570 |
Pgp-inhibitor: | 0.677 | Pgp-substrate: | 0.01 |
Human Intestinal Absorption (HIA): | 0.119 | 20% Bioavailability (F20%): | 0.751 |
30% Bioavailability (F30%): | 0.967 |
Blood-Brain-Barrier Penetration (BBB): | 0.977 | Plasma Protein Binding (PPB): | 35.71% |
Volume Distribution (VD): | 0.965 | Fu: | 65.66% |
CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.567 |
CYP2C19-inhibitor: | 0.138 | CYP2C19-substrate: | 0.612 |
CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.558 |
CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.225 |
CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.359 |
Clearance (CL): | 8.748 | Half-life (T1/2): | 0.875 |
hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.844 |
Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.011 |
Rat Oral Acute Toxicity: | 0.256 | Maximum Recommended Daily Dose: | 0.338 |
Skin Sensitization: | 0.939 | Carcinogencity: | 0.616 |
Eye Corrosion: | 0.007 | Eye Irritation: | 0.101 |
Respiratory Toxicity: | 0.543 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005660 | 1.000 | D0A7MY | 0.233 | ||||
ENC005657 | 0.581 | D05QDC | 0.204 | ||||
ENC001977 | 0.516 | D0B3HD | 0.197 | ||||
ENC005652 | 0.500 | D0B1IP | 0.192 | ||||
ENC002176 | 0.492 | D06YPU | 0.192 | ||||
ENC005651 | 0.476 | D09QEI | 0.186 | ||||
ENC005650 | 0.403 | D0I0DS | 0.186 | ||||
ENC005659 | 0.379 | D05VIX | 0.185 | ||||
ENC005653 | 0.338 | D0G3PI | 0.176 | ||||
ENC005654 | 0.325 | D00DKK | 0.176 |