General Information of the Compound
| Compound ID |
CP0850455
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| Compound Name |
2-((1E,3E,5E)-5-(1-Ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)-penta-1,3-dien-1-yl)-1-(6-((6-((6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3-methyl-1,2,3,4,5,6,7,7a-octahydro-4a,7-ethano-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamido)hexyl)-amino)-6-oxohexyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
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| Structure |
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| Formula |
C60H78N5O11S2+
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| Molecular Weight |
1109.442
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| Canonical SMILES |
CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCNC(=O)[C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(C)[C@@H]5C7)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
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| InChI |
InChI=1S/C60H77N5O11S2/c1-8-64-45-25-23-40(77(69,70)71)36-42(45)56(2,3)48(64)19-13-11-14-20-49-57(4,5)43-37-41(78(72,73)74)24-26-46(43)65(49)33-18-12-15-21-51(67)61-31-16-9-10-17-32-62-54(68)44-38-58-28-29-60(44,75-7)55-59(58)30-34-63(6)50(58)35-39-22-27-47(66)53(76-55)52(39)59/h11,13-14,19-20,22-27,36-37,44,50,55H,8-10,12,15-18,21,28-35,38H2,1-7H3,(H4-,61,62,66,67,68,69,70,71,72,73,74)/p+1/t44-,50-,55-,58-,59+,60-/m1/s1
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| InChIKey |
ZROXTJPGAFFWJD-RZUSPJENSA-O
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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