General Information of the Compound
| Compound ID |
CP0487707
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| Compound Name |
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C33H38O11
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| Molecular Weight |
610.656
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| Canonical SMILES |
COC(=O)[C@@H]1C[C@H](OC(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)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/C33H38O11/c1-32-11-9-20-31(37)44-25(19-10-12-42-17-19)16-33(20,2)29(32)27(35)22(15-21(32)30(36)41-6)43-26(34)8-7-18-13-23(38-3)28(40-5)24(14-18)39-4/h7-8,10,12-14,17,20-22,25,29H,9,11,15-16H2,1-6H3/b8-7+/t20-,21-,22-,25-,29-,32-,33-/m0/s1
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| InChIKey |
KSBSFBUHTGTCQD-UYSUQMGQSA-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