General Information of the Compound
| Compound ID |
CP0874513
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| Compound Name |
4-((1R,2R,5R)-5-Hydroxymethyl-8-methyl-3-oxa-bicyclo[3.3.1]non-7-en-2-yl)-benzene-1,2-diol
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| Structure |
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| Formula |
C16H20O4
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| Molecular Weight |
276.332
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| Canonical SMILES |
CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(O)c3)[C@@H]1C2
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| InChI |
InChI=1S/C16H20O4/c1-10-4-5-16(8-17)7-12(10)15(20-9-16)11-2-3-13(18)14(19)6-11/h2-4,6,12,15,17-19H,5,7-9H2,1H3/t12-,15+,16-/m1/s1
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| InChIKey |
HQDMLAXQJXSXAF-UHOFOFEASA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00886, Estrogen receptor
Protein ID: PT00889, Estrogen receptor beta