General Information of the Compound
| Compound ID |
CP0881793
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| Compound Name |
8-carboxy-iso-iantheran A
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| Structure |
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| Formula |
C33H16Br4Na2O14S2
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| Molecular Weight |
1066.207
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| Canonical SMILES |
O=C(O)c1c(-c2ccc(O)c(Br)c2)oc2c(Br)cc(/C=C(OS(=O)(=O)[O-])/C(=C/c3cc(Br)c4oc(-c5ccc(O)c(Br)c5)cc4c3)OS(=O)(=O)[O-])cc12.[Na+].[Na+]
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| InChI |
InChI=1S/C33H18Br4O14S2.2Na/c34-20-11-16(1-3-24(20)38)26-13-18-5-14(7-22(36)30(18)48-26)9-27(50-52(42,43)44)28(51-53(45,46)47)10-15-6-19-29(33(40)41)31(49-32(19)23(37)8-15)17-2-4-25(39)21(35)12-17;;/h1-13,38-39H,(H,40,41)(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b27-9-,28-10-;;
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| InChIKey |
XKIJWXPLHXBRNA-GJMBIJSZSA-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