General Information of the Compound
| Compound ID |
CP0102441
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| Compound Name |
(3S,4aR,4bS,6S,8R,8aR,10aR)-3-Furan-3-yl-4a,8a-dimethyl-1,5-dioxo-6-phenylcarbamoyloxy-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester
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| Structure |
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| Formula |
C28H31NO8
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| Molecular Weight |
509.555
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| Canonical SMILES |
COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
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| InChI |
InChI=1S/C28H31NO8/c1-27-11-9-18-25(32)36-21(16-10-12-35-15-16)14-28(18,2)23(27)22(30)20(13-19(27)24(31)34-3)37-26(33)29-17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3,(H,29,33)/t18-,19-,20-,21-,23-,27-,28-/m0/s1
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| InChIKey |
IHDOVLHHTAJFKU-XAGHGKQISA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor