General Information of the Compound
| Compound ID |
CP0451265
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| Compound Name |
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
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| Structure |
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| Formula |
C22H28N2O5
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| Molecular Weight |
400.475
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| Canonical SMILES |
CC[C@@H]1CN2CC[C@]3(Nc4cccc(O)c4C3=O)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC
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| InChI |
InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(20(26)19-16(23-22)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)21(27)29-3/h5-7,12-14,18,23,25H,4,8-11H2,1-3H3/b15-12+/t13-,14+,18+,22+/m1/s1
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| InChIKey |
VJJRSIFBYURWHV-HMOBUCLISA-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: PT01791, Delta-type opioid receptor
Protein ID: PT02264, Kappa-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor