General Information of the Compound
| Compound ID |
CP0429083
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| Compound Name |
4-EPI-SCOPADULCIC ACID B
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| Structure |
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| Formula |
C27H34O5
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| Molecular Weight |
438.564
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| Canonical SMILES |
C[C@@]12CC[C@]3(C1)[C@@H](C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(CCC[C@]31C)C(O)=O)CC2=O
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| InChI |
InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24+,25-,26-,27-/m0/s1
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| InChIKey |
DQBAMWXMUCSBLO-CADUKSBLSA-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