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Name |
ACTG-toxin H
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Molecular Formula | C21H28O4 | |
IUPAC Name* |
(E)-6-[(3aR,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal
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SMILES |
CC(CC/C=C(\C)/C=O)C1=CC[C@@]2([C@H]1CC3=C(O2)CCC(C3=O)O)C
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InChI |
InChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,12,14,17-18,23H,4,6-8,10-11H2,1-3H3/b13-5+/t14?,17-,18?,21+/m0/s1
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InChIKey |
GDLZVHXDIRSIJQ-INUGJLMLSA-N
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Synonyms |
ACTG-toxin H
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CAS | NA | |
PubChem CID | 156583159 | |
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: | 344.4 | ALogp: | 2.5 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 63.6 | Aromatic Rings: | 3 |
Heavy Atoms: | 25 | QED Weighted: | 0.457 |
Caco-2 Permeability: | -4.624 | MDCK Permeability: | 0.00001190 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.713 |
30% Bioavailability (F30%): | 0.246 |
Blood-Brain-Barrier Penetration (BBB): | 0.127 | Plasma Protein Binding (PPB): | 99.24% |
Volume Distribution (VD): | 2.282 | Fu: | 1.22% |
CYP1A2-inhibitor: | 0.558 | CYP1A2-substrate: | 0.905 |
CYP2C19-inhibitor: | 0.638 | CYP2C19-substrate: | 0.644 |
CYP2C9-inhibitor: | 0.603 | CYP2C9-substrate: | 0.923 |
CYP2D6-inhibitor: | 0.634 | CYP2D6-substrate: | 0.913 |
CYP3A4-inhibitor: | 0.338 | CYP3A4-substrate: | 0.356 |
Clearance (CL): | 6.804 | Half-life (T1/2): | 0.707 |
hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.284 |
Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.058 |
Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.228 |
Skin Sensitization: | 0.878 | Carcinogencity: | 0.677 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.083 |
Respiratory Toxicity: | 0.851 |
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