General Information of the Compound
| Compound ID |
CP0455501
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| Compound Name |
(1S,2S,6R,14R,15R,16R)-16-[(1R)-1-(4-tert-butylphenyl)-1-hydroxyethyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
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| Structure |
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| Formula |
C35H45NO4
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| Molecular Weight |
543.748
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccc(cc1)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C35H45NO4/c1-31(2,3)23-9-11-24(12-10-23)32(4,38)26-19-33-14-15-35(26,39-5)30-34(33)16-17-36(20-21-6-7-21)27(33)18-22-8-13-25(37)29(40-30)28(22)34/h8-13,21,26-27,30,37-38H,6-7,14-20H2,1-5H3/t26-,27-,30-,32+,33-,34+,35-/m1/s1
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| InChIKey |
NBPPCOOERKVTBL-PNIVXHRMSA-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
Protein ID: PT01360, Nociceptin receptor