General Information of the Compound
| Compound ID |
CP0395431
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| Compound Name |
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1S)-1-(3,5-dimethylphenyl)-1-hydroxyethyl]-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 |
C33H41NO4
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| Molecular Weight |
515.694
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1cc(C)cc(C)c1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C33H41NO4/c1-19-13-20(2)15-23(14-19)30(3,36)25-17-31-9-10-33(25,37-4)29-32(31)11-12-34(18-21-5-6-21)26(31)16-22-7-8-24(35)28(38-29)27(22)32/h7-8,13-15,21,25-26,29,35-36H,5-6,9-12,16-18H2,1-4H3/t25-,26-,29-,30-,31-,32+,33-/m1/s1
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| InChIKey |
JMCOUXKMURIBCQ-VTRXWXBFSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor