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Name |
Emericelactone E
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Molecular Formula | C26H38O6 | |
IUPAC Name* |
methyl2-[3-[6-(3-hydroxy-2,3,5-trimethyl-4-oxocyclopentyl)hepta-1,3,5-trienyl]-3,4-dimethyl-5-oxooxolan-2-yl]-2-methylpropanoate
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SMILES |
COC(=O)C(C)(C)C1OC(=O)C(C)C1(C)C=CC=CC=C(C)C1C(C)C(=O)C(C)(O)C1C
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InChI |
InChI=1S/C26H38O6/c1-15(19-16(2)20(27)26(8,30)17(19)3)13-11-10-12-14-25(7)18(4)21(28)32-22(25)24(5,6)23(29)31-9/h10-14,16-19,22,30H,1-9H3/b11-10+,14-12+,15-13-/t16-,17+,18+,19-,22+,25-,26+/m1/s1
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InChIKey |
QOBALKYJPWFNLB-HGXGCHJUSA-N
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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 | |
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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: | 446.58 | ALogp: | 4.0 |
HBD: | 1 | HBA: | 6 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 89.9 | Aromatic Rings: | 2 |
Heavy Atoms: | 32 | QED Weighted: | 0.472 |
Caco-2 Permeability: | -4.942 | MDCK Permeability: | 0.00001740 |
Pgp-inhibitor: | 1 | Pgp-substrate: | 0.064 |
Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.7 |
30% Bioavailability (F30%): | 0.566 |
Blood-Brain-Barrier Penetration (BBB): | 0.889 | Plasma Protein Binding (PPB): | 86.33% |
Volume Distribution (VD): | 1.388 | Fu: | 11.67% |
CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.254 |
CYP2C19-inhibitor: | 0.12 | CYP2C19-substrate: | 0.9 |
CYP2C9-inhibitor: | 0.071 | CYP2C9-substrate: | 0.061 |
CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.161 |
CYP3A4-inhibitor: | 0.872 | CYP3A4-substrate: | 0.841 |
Clearance (CL): | 3.406 | Half-life (T1/2): | 0.077 |
hERG Blockers: | 0.111 | Human Hepatotoxicity (H-HT): | 0.48 |
Drug-inuced Liver Injury (DILI): | 0.43 | AMES Toxicity: | 0.023 |
Rat Oral Acute Toxicity: | 0.867 | Maximum Recommended Daily Dose: | 0.921 |
Skin Sensitization: | 0.109 | Carcinogencity: | 0.112 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
Respiratory Toxicity: | 0.949 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005764 | ![]() |
0.279 | D0F7NQ | ![]() |
0.224 | ||
ENC004901 | ![]() |
0.274 | D0E9KA | ![]() |
0.222 | ||
ENC003128 | ![]() |
0.271 | D0W2EK | ![]() |
0.221 | ||
ENC005401 | ![]() |
0.271 | D0FG6M | ![]() |
0.208 | ||
ENC003144 | ![]() |
0.262 | D0H2MO | ![]() |
0.203 | ||
ENC005400 | ![]() |
0.260 | D0G6AB | ![]() |
0.198 | ||
ENC004935 | ![]() |
0.258 | D04JMQ | ![]() |
0.198 | ||
ENC005164 | ![]() |
0.256 | D0H0ND | ![]() |
0.196 | ||
ENC005165 | ![]() |
0.256 | D0W5LS | ![]() |
0.196 | ||
ENC001936 | ![]() |
0.256 | D02YIZ | ![]() |
0.193 |