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Name |
avertoxin C
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Molecular Formula | C29H38O8 | |
IUPAC Name* |
methyl4-[5-[6-(3,4-dihydroxy-3a,4,5,6a-tetramethyl-3,5-dihydro-2H-furo[2,3-b]furan-2-yl)hexa-1,3,5-trienyl]-6-methyl-3-oxocyclohexa-1,5-dien-1-yl]oxy-2-methylbut-2-enoate
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SMILES |
COC(=O)C(C)=CCOC1=CC(=O)CC(C=CC=CC=CC2OC3(C)OC(C)C(C)(O)C3(C)C2O)=C1C
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InChI |
InChI=1S/C29H38O8/c1-18(26(32)34-7)14-15-35-24-17-22(30)16-21(19(24)2)12-10-8-9-11-13-23-25(31)27(4)28(5,33)20(3)36-29(27,6)37-23/h8-14,17,20,23,25,31,33H,15-16H2,1-7H3/b9-8+,12-10+,13-11+,18-14+/t20-,23-,25+,27-,28+,29-/m1/s1
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InChIKey |
ZNSQHZAQUVBNPZ-BNNJJNSESA-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: | 514.62 | ALogp: | 3.6 |
HBD: | 2 | HBA: | 8 |
Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 111.5 | Aromatic Rings: | 3 |
Heavy Atoms: | 37 | QED Weighted: | 0.28 |
Caco-2 Permeability: | -4.802 | MDCK Permeability: | 0.00001560 |
Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.095 |
Human Intestinal Absorption (HIA): | 0.097 | 20% Bioavailability (F20%): | 0.843 |
30% Bioavailability (F30%): | 0.974 |
Blood-Brain-Barrier Penetration (BBB): | 0.611 | Plasma Protein Binding (PPB): | 95.66% |
Volume Distribution (VD): | 1.094 | Fu: | 4.52% |
CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.449 |
CYP2C19-inhibitor: | 0.106 | CYP2C19-substrate: | 0.824 |
CYP2C9-inhibitor: | 0.221 | CYP2C9-substrate: | 0.199 |
CYP2D6-inhibitor: | 0.119 | CYP2D6-substrate: | 0.847 |
CYP3A4-inhibitor: | 0.512 | CYP3A4-substrate: | 0.816 |
Clearance (CL): | 13.775 | Half-life (T1/2): | 0.421 |
hERG Blockers: | 0.512 | Human Hepatotoxicity (H-HT): | 0.713 |
Drug-inuced Liver Injury (DILI): | 0.158 | AMES Toxicity: | 0.794 |
Rat Oral Acute Toxicity: | 0.548 | Maximum Recommended Daily Dose: | 0.968 |
Skin Sensitization: | 0.88 | Carcinogencity: | 0.7 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
Respiratory Toxicity: | 0.882 |
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0.511 | D0FG6M | ![]() |
0.257 | ||
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0.255 | ||
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0.368 | D0W2EK | ![]() |
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0.358 | D0H2MO | ![]() |
0.211 | ||
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0.351 | D05QDC | ![]() |
0.206 | ||
ENC003144 | ![]() |
0.341 | D03ZZK | ![]() |
0.205 | ||
ENC005765 | ![]() |
0.328 | D0Q0PR | ![]() |
0.203 | ||
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0.275 | D0Y2YP | ![]() |
0.203 | ||
ENC004533 | ![]() |
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0.200 |