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Name |
Fusariumester E
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Molecular Formula | C36H58O10 | |
IUPAC Name* |
12-(14-carboxy-3-hydroxy-2,9,11,13-tetramethyltetradeca-11,13-dienoyl)oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioicacid
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SMILES |
CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(C)C(=O)OC(CCCCC(C)CC(C)=CC(C)=CC(=O)O)C(CO)C(=O)O
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InChI |
InChI=1S/C36H58O10/c1-23(16-25(3)18-27(5)20-33(39)40)12-8-10-14-31(38)29(7)36(45)46-32(30(22-37)35(43)44)15-11-9-13-24(2)17-26(4)19-28(6)21-34(41)42/h18-21,23-24,29-32,37-38H,8-17,22H2,1-7H3,(H,39,40)(H,41,42)(H,43,44)/b25-18+,26-19+,27-20+,28-21+/t23-,24-,29+,30+,31-,32+/m1/s1
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InChIKey |
KFLYBUSVCVBVOX-XZPBCXBBSA-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: | 650.85 | ALogp: | 6.7 |
HBD: | 5 | HBA: | 7 |
Rotatable Bonds: | 24 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 178.7 | Aromatic Rings: | 0 |
Heavy Atoms: | 46 | QED Weighted: | 0.033 |
Caco-2 Permeability: | -5.879 | MDCK Permeability: | 0.00000797 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.913 |
Human Intestinal Absorption (HIA): | 0.983 | 20% Bioavailability (F20%): | 0.069 |
30% Bioavailability (F30%): | 0.318 |
Blood-Brain-Barrier Penetration (BBB): | 0.025 | Plasma Protein Binding (PPB): | 92.81% |
Volume Distribution (VD): | 0.417 | Fu: | 2.05% |
CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.067 |
CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.062 |
CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.987 |
CYP2D6-inhibitor: | 0.063 | CYP2D6-substrate: | 0.118 |
CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.029 |
Clearance (CL): | 0.858 | Half-life (T1/2): | 0.938 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.934 |
Drug-inuced Liver Injury (DILI): | 0.616 | AMES Toxicity: | 0.001 |
Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.302 |
Skin Sensitization: | 0.974 | Carcinogencity: | 0.094 |
Eye Corrosion: | 0.006 | Eye Irritation: | 0.018 |
Respiratory Toxicity: | 0.025 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005668 | ![]() |
0.891 | D0D9NY | ![]() |
0.233 | ||
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0.848 | D0TP2W | ![]() |
0.230 | ||
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0.803 | D00FSV | ![]() |
0.224 | ||
ENC005669 | ![]() |
0.485 | D03JSJ | ![]() |
0.218 | ||
ENC005670 | ![]() |
0.468 | D0C3LP | ![]() |
0.209 | ||
ENC006085 | ![]() |
0.362 | D0X4FM | ![]() |
0.209 | ||
ENC001858 | ![]() |
0.314 | D0RQ2W | ![]() |
0.204 | ||
ENC001818 | ![]() |
0.290 | D0ZI4H | ![]() |
0.204 | ||
ENC001412 | ![]() |
0.290 | D0N3NO | ![]() |
0.202 | ||
ENC005267 | ![]() |
0.273 | D09XWD | ![]() |
0.199 |