General Information of the Compound
| Compound ID |
CP0413167
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| Compound Name |
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1S)-1-hydroxy-1-thiophen-2-ylethyl]-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 |
C29H35NO4S
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| Molecular Weight |
493.669
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1cccs1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C29H35NO4S/c1-26(32,22-4-3-13-35-22)20-15-27-9-10-29(20,33-2)25-28(27)11-12-30(16-17-5-6-17)21(27)14-18-7-8-19(31)24(34-25)23(18)28/h3-4,7-8,13,17,20-21,25,31-32H,5-6,9-12,14-16H2,1-2H3/t20-,21-,25-,26+,27-,28+,29-/m1/s1
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| InChIKey |
ZVZIAWYLQBHCMQ-HETHIKCESA-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: PT01526, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor