General Information of the Compound
| Compound ID |
CP0433021
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| Compound Name |
Acetyl Isogambogic Acid
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| Structure |
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| Formula |
C40H46O9
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| Molecular Weight |
670.799
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| Canonical SMILES |
CC(=O)Oc1c2C=CC(C)(CCC=C(C)C)Oc2c(CC=C(C)C)c2O[C@@]34C5C[C@@H](C=C3C(=O)c12)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
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| InChI |
InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1
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| InChIKey |
REDMIYQFNIRTDF-AKZXAPPFSA-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: PT03566, Solute carrier organic anion transporter family member 1B1
Protein ID: PT03657, Solute carrier organic anion transporter family member 1B3