General Information of the Compound
| Compound ID |
CP0854464
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| Compound Name |
iso-iantheran A
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| Structure |
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| Formula |
C32H16Br4Na2O12S2
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| Molecular Weight |
1022.198
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| Canonical SMILES |
O=S(=O)([O-])OC(=C\c1cc(Br)c2oc(-c3ccc(O)c(Br)c3)cc2c1)/C(=C/c1cc(Br)c2oc(-c3ccc(O)c(Br)c3)cc2c1)OS(=O)(=O)[O-].[Na+].[Na+]
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| InChI |
InChI=1S/C32H18Br4O12S2.2Na/c33-21-11-17(1-3-25(21)37)27-13-19-5-15(7-23(35)31(19)45-27)9-29(47-49(39,40)41)30(48-50(42,43)44)10-16-6-20-14-28(46-32(20)24(36)8-16)18-2-4-26(38)22(34)12-18;;/h1-14,37-38H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b29-9-,30-10-;;
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| InChIKey |
FXPJDFSMGKKULQ-WLADAGMQSA-L
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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