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Name |
Galiellalester
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Molecular Formula | C12H18O4 | |
IUPAC Name* |
methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate
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SMILES |
C[C@H]1C[C@H]2CC[C@H]([C@]2(C(=C1)C(=O)OC)O)O
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InChI |
InChI=1S/C12H18O4/c1-7-5-8-3-4-10(13)12(8,15)9(6-7)11(14)16-2/h6-8,10,13,15H,3-5H2,1-2H3/t7-,8+,10+,12-/m0/s1
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InChIKey |
ORSSYGLEOAUGLC-PUJIEXKFSA-N
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Synonyms |
Galiellalester; CHEMBL4469321
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CAS | NA | |
PubChem CID | 139586572 | |
ChEMBL ID | CHEMBL4469321 |
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: | 226.27 | ALogp: | 1.0 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 16 | QED Weighted: | 0.655 |
Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00002990 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.245 |
Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.34 |
Blood-Brain-Barrier Penetration (BBB): | 0.897 | Plasma Protein Binding (PPB): | 66.44% |
Volume Distribution (VD): | 0.95 | Fu: | 29.45% |
CYP1A2-inhibitor: | 0.104 | CYP1A2-substrate: | 0.714 |
CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.812 |
CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.144 |
CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.368 |
CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.32 |
Clearance (CL): | 6.376 | Half-life (T1/2): | 0.599 |
hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.644 |
Drug-inuced Liver Injury (DILI): | 0.106 | AMES Toxicity: | 0.007 |
Rat Oral Acute Toxicity: | 0.411 | Maximum Recommended Daily Dose: | 0.816 |
Skin Sensitization: | 0.891 | Carcinogencity: | 0.592 |
Eye Corrosion: | 0.067 | Eye Irritation: | 0.907 |
Respiratory Toxicity: | 0.944 |
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