General Information of the Compound
| Compound ID |
CP0400157
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| Compound Name |
(1S,4aR,5S,7S,8S,8aR)-8-benzoyloxy-7-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
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| Structure |
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| Formula |
C27H36O6
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| Molecular Weight |
456.579
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| Canonical SMILES |
C\C(CC[C@@H]1C(=C)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CCC[C@]2(C)C(O)=O)=C/CO
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| InChI |
InChI=1S/C27H36O6/c1-17(13-16-28)11-12-20-18(2)21(29)22(33-24(30)19-9-6-5-7-10-19)23-26(20,3)14-8-15-27(23,4)25(31)32/h5-7,9-10,13,20-23,28-29H,2,8,11-12,14-16H2,1,3-4H3,(H,31,32)/b17-13+/t20-,21+,22-,23-,26-,27+/m1/s1
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| InChIKey |
ZBHRERABGSTQPS-ARBGMGSWSA-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