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Name |
(3S,4R)-3,4,6-trihydroxy-3,4-dihydronaphthalen-1(2H)-one
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Molecular Formula | C10H10O4 | |
IUPAC Name* |
3,4,6-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
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SMILES |
O=C1CC(O)C(O)c2cc(O)ccc21
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InChI |
InChI=1S/C10H10O4/c11-5-1-2-6-7(3-5)10(14)9(13)4-8(6)12/h1-3,9-11,13-14H,4H2/t9-,10+/m0/s1
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InChIKey |
FMZIHARDSLUFAC-VHSXEESVSA-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 194.19 | ALogp: | 0.4 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.57 |
Caco-2 Permeability: | -4.888 | MDCK Permeability: | 0.00000986 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.033 |
Human Intestinal Absorption (HIA): | 0.082 | 20% Bioavailability (F20%): | 0.164 |
30% Bioavailability (F30%): | 0.97 |
Blood-Brain-Barrier Penetration (BBB): | 0.888 | Plasma Protein Binding (PPB): | 39.88% |
Volume Distribution (VD): | 1.024 | Fu: | 62.93% |
CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.102 |
CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.082 |
CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.816 |
CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.446 |
CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.162 |
Clearance (CL): | 9.542 | Half-life (T1/2): | 0.656 |
hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.06 |
Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.175 |
Rat Oral Acute Toxicity: | 0.607 | Maximum Recommended Daily Dose: | 0.075 |
Skin Sensitization: | 0.141 | Carcinogencity: | 0.096 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.276 |
Respiratory Toxicity: | 0.193 |
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