General Information of the Compound
| Compound ID |
CP0858459
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| Compound Name |
trans-4',9'-Dihydro-4-(dimethylamino)-4-phenyl-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indol]-6'-ol Hemicitrate
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| Formula |
C30H36N2O9
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| Molecular Weight |
568.623
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| Canonical SMILES |
CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(O)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
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| InChI |
InChI=1S/C24H28N2O2.C6H8O7/c1-26(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(27)8-9-21(20)25-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,25,27H,10-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,24-;
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| InChIKey |
QXBVQCJOISMXAH-FBGQUBCLSA-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: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor