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Name |
(E,E)-6-(6′,7′-dihydroxy-2′,4′-octadienoyl)-strobilactone A
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Molecular Formula | C24H34O7 | |
IUPAC Name* |
(9b-hydroxy-7,7,9a-trimethyl-1-oxo-3,5,5a,6,8,9-hexahydrobenzo[e][2]benzofuran-5-yl)7,8-dihydroxynona-2,4-dienoate
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SMILES |
CC(O)C(O)CC=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCC(C)(C)CC12
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InChI |
InChI=1S/C24H34O7/c1-15(25)18(26)8-6-5-7-9-20(27)31-19-12-16-14-30-21(28)24(16,29)23(4)11-10-22(2,3)13-17(19)23/h5-7,9,12,15,17-19,25-26,29H,8,10-11,13-14H2,1-4H3/b6-5+,9-7+/t15-,17+,18-,19+,23-,24-/m0/s1
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InChIKey |
NFQSZNUJOXPUPC-MQQUMMDOSA-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: | 434.53 | ALogp: | 2.2 |
HBD: | 3 | HBA: | 7 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 113.3 | Aromatic Rings: | 3 |
Heavy Atoms: | 31 | QED Weighted: | 0.255 |
Caco-2 Permeability: | -4.809 | MDCK Permeability: | 0.00002220 |
Pgp-inhibitor: | 0.03 | Pgp-substrate: | 0.021 |
Human Intestinal Absorption (HIA): | 0.815 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.43 |
Blood-Brain-Barrier Penetration (BBB): | 0.848 | Plasma Protein Binding (PPB): | 79.41% |
Volume Distribution (VD): | 1.287 | Fu: | 17.47% |
CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.108 |
CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.696 |
CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.131 |
CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.197 |
CYP3A4-inhibitor: | 0.535 | CYP3A4-substrate: | 0.632 |
Clearance (CL): | 1.36 | Half-life (T1/2): | 0.22 |
hERG Blockers: | 0.063 | Human Hepatotoxicity (H-HT): | 0.188 |
Drug-inuced Liver Injury (DILI): | 0.892 | AMES Toxicity: | 0.816 |
Rat Oral Acute Toxicity: | 0.458 | Maximum Recommended Daily Dose: | 0.934 |
Skin Sensitization: | 0.094 | Carcinogencity: | 0.875 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
Respiratory Toxicity: | 0.822 |
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0.242 | ||
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0.283 | D0IT2G | ![]() |
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