General Information of the Compound
| Compound ID |
CP0027182
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| Compound Name |
3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
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| Structure |
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| Formula |
C25H28O8
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| Molecular Weight |
456.491
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| Canonical SMILES |
CCCCCc1c2Oc3cc(OC)cc(C(=O)CCCC)c3C(=O)Oc2cc(O)c1C(O)=O
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| InChI |
InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)
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| InChIKey |
JHEWMLHQNRHTQX-UHFFFAOYSA-N
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| CAS |
522-53-2
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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: PT03308, G-protein coupled receptor 35
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT03566, Solute carrier organic anion transporter family member 1B1
Protein ID: PT03657, Solute carrier organic anion transporter family member 1B3