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Name |
Diacetylgliocladic acid
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Molecular Formula | C18H26O6 | |
IUPAC Name* |
(E)-2-(acetyloxymethyl)-3-[(1R,6R)-3-(acetyloxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
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SMILES |
CC(C)[C@H]1CCC(=C[C@@H]1/C=C(\COC(=O)C)/C(=O)O)COC(=O)C
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InChI |
InChI=1S/C18H26O6/c1-11(2)17-6-5-14(9-23-12(3)19)7-15(17)8-16(18(21)22)10-24-13(4)20/h7-8,11,15,17H,5-6,9-10H2,1-4H3,(H,21,22)/b16-8+/t15-,17-/m1/s1
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InChIKey |
NJNIOSBNPSHVDM-KBAVJDLBSA-N
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Synonyms |
Diacetylgliocladic acid
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CAS | NA | |
PubChem CID | 146682774 | |
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: | 338.4 | ALogp: | 2.2 |
HBD: | 1 | HBA: | 6 |
Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 89.9 | Aromatic Rings: | 1 |
Heavy Atoms: | 24 | QED Weighted: | 0.434 |
Caco-2 Permeability: | -5.058 | MDCK Permeability: | 0.00002550 |
Pgp-inhibitor: | 0.173 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.089 | 20% Bioavailability (F20%): | 0.993 |
30% Bioavailability (F30%): | 0.97 |
Blood-Brain-Barrier Penetration (BBB): | 0.641 | Plasma Protein Binding (PPB): | 75.47% |
Volume Distribution (VD): | 0.425 | Fu: | 36.21% |
CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.057 |
CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.081 |
CYP2C9-inhibitor: | 0.15 | CYP2C9-substrate: | 0.138 |
CYP2D6-inhibitor: | 0.092 | CYP2D6-substrate: | 0.1 |
CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.316 |
Clearance (CL): | 1.418 | Half-life (T1/2): | 0.886 |
hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.915 |
Drug-inuced Liver Injury (DILI): | 0.831 | AMES Toxicity: | 0.839 |
Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.905 |
Skin Sensitization: | 0.957 | Carcinogencity: | 0.752 |
Eye Corrosion: | 0.931 | Eye Irritation: | 0.87 |
Respiratory Toxicity: | 0.37 |
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