General Information of the Compound
| Compound ID |
CP0445599
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| Compound Name |
(1S,4R,6S,6aR,9R,11bS)-methyl 1,6-dihydroxy-4,11b-dimethyl-8-methylene-7-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylate
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| Structure |
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| Formula |
C21H30O5
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| Molecular Weight |
362.466
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| Canonical SMILES |
COC(=O)[C@]1(C)CC[C@H](O)[C@@]2(C)C3CC[C@@H]4C[C@@]3([C@@H](O)CC12)C(=O)C4=C
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| InChI |
InChI=1S/C21H30O5/c1-11-12-5-6-13-20(3)14(9-16(23)21(13,10-12)17(11)24)19(2,18(25)26-4)8-7-15(20)22/h12-16,22-23H,1,5-10H2,2-4H3/t12-,13?,14?,15+,16+,19-,20+,21-/m1/s1
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| InChIKey |
QRZRYFAMPKMZQR-LPQNVRAQSA-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
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06124, Paired box protein Pax-8